 Entering Gaussian System, Link 0=g09
 Initial command:
 /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/storage/work/j/jdb488/Allison_Cu/Gau-7569.inp" -scrdir="/storage/work/j/jdb488/Allison_Cu/"
 Entering Link 1 = /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=      7572.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
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 Rights clause in FAR 52.227-19.
  
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 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
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 business of creating and licensing software in the field of
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                24-Feb-2022 
 ******************************************
 %nproc=4
 Will use up to    4 processors via shared memory.
 %mem=8GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=P
 CM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Thu Feb 24 13:38:18 2022, MaxMem=  1073741824 cpu:         0.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 ----------------------------------------------------------------------
 Proline_RS_Trans_Neu_CuCl.xyz Readded CPHF=(Grid=Fine) and CalcAll aft
 er complete opt
 ----------------------------------------------------------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -4.12357  -0.86583   0.95767 
 C                    -2.70953  -1.48103   0.86344 
 C                    -4.02634   0.52379   0.27926 
 H                    -4.43109  -0.77901   1.99332 
 H                    -4.85258  -1.48525   0.44811 
 C                    -2.51887   0.6977    0.12819 
 H                    -4.47097   1.30817   0.88096 
 H                    -4.5147    0.51498  -0.69117 
 N                    -2.00354  -0.65553  -0.14224 
 H                    -2.7002   -2.51635   0.55211 
 H                    -2.17267  -1.39638   1.80131 
 H                    -2.3596   -0.9394   -1.0493 
 C                    -1.88873   1.62045  -0.8771 
 H                    -2.09772   1.01073   1.08431 
 O                    -0.78682   1.33727  -1.31818 
 O                    -2.46675   2.72959  -1.23652 
 H                    -3.3367    2.85008  -0.84745 
 C                     2.85949  -0.1564   -1.62264 
 C                     4.18899   0.39265  -1.06372 
 C                     3.89256   0.78583   0.40216 
 H                     4.52579   1.2549   -1.62767 
 H                     4.96485  -0.36219  -1.12153 
 C                     2.52374   0.15124   0.64402 
 H                     3.836     1.86563   0.50892 
 H                     4.64573   0.41353   1.08746 
 C                     1.60971   0.65737   1.73002 
 N                     1.82647   0.26199  -0.64819 
 H                     2.85615  -1.23901  -1.65883 
 H                     2.60541   0.22596  -2.60263 
 H                     2.64829  -0.91332   0.84476 
 H                     1.6451    1.24646  -0.81244 
 O                     0.40801   0.65105   1.56984 
 O                     2.11826   1.05207   2.87251 
 H                     3.07742   1.02534   2.89261 
 Cu                   -0.02666  -0.48122  -0.45991 
 Cl                    0.53634  -2.67583  -0.38597 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     36 NQM=       36 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1          12           1           1          14           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250  14.0030740   1.0078250
 NucSpn=           0           0           0           1           1           0           1           1           2           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   0.4037610   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   7.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=           1           1          12           1          16          16           1          12          12          12
 AtmWgt=   1.0078250   1.0078250  12.0000000   1.0078250  15.9949146  15.9949146   1.0078250  12.0000000  12.0000000  12.0000000
 NucSpn=           1           1           0           1           0           0           1           0           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   0.0000000   0.0000000   0.0000000
 AtZNuc=   1.0000000   1.0000000   6.0000000   1.0000000   8.0000000   8.0000000   1.0000000   6.0000000   6.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=           1           1          12           1           1          12          14           1           1           1
 AtmWgt=   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250  12.0000000  14.0030740   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           0           1           1           0           2           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   0.0000000   0.4037610   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   6.0000000   7.0000000   1.0000000   1.0000000   1.0000000

  Atom        31          32          33          34          35          36
 IAtWgt=           1          16          16           1          63          35
 AtmWgt=   1.0078250  15.9949146  15.9949146   1.0078250  62.9295992  34.9688527
 NucSpn=           1           0           0           1           3           3
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000
 NMagM=    2.7928460   0.0000000   0.0000000   2.7928460   2.2233000   0.8218740
 AtZNuc=   1.0000000   8.0000000   8.0000000   1.0000000  29.0000000  17.0000000
 Leave Link  101 at Thu Feb 24 13:38:18 2022, MaxMem=  1073741824 cpu:         0.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5449         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.5494         calculate D2E/DX2 analytically  !
 ! R3    R(1,4)                  1.0838         calculate D2E/DX2 analytically  !
 ! R4    R(1,5)                  1.0839         calculate D2E/DX2 analytically  !
 ! R5    R(2,9)                  1.4803         calculate D2E/DX2 analytically  !
 ! R6    R(2,10)                 1.0812         calculate D2E/DX2 analytically  !
 ! R7    R(2,11)                 1.084          calculate D2E/DX2 analytically  !
 ! R8    R(3,6)                  1.525          calculate D2E/DX2 analytically  !
 ! R9    R(3,7)                  1.084          calculate D2E/DX2 analytically  !
 ! R10   R(3,8)                  1.0864         calculate D2E/DX2 analytically  !
 ! R11   R(6,9)                  1.4731         calculate D2E/DX2 analytically  !
 ! R12   R(6,13)                 1.503          calculate D2E/DX2 analytically  !
 ! R13   R(6,14)                 1.0906         calculate D2E/DX2 analytically  !
 ! R14   R(9,12)                 1.0149         calculate D2E/DX2 analytically  !
 ! R15   R(9,35)                 2.0098         calculate D2E/DX2 analytically  !
 ! R16   R(13,15)                1.2202         calculate D2E/DX2 analytically  !
 ! R17   R(13,16)                1.3013         calculate D2E/DX2 analytically  !
 ! R18   R(16,17)                0.9606         calculate D2E/DX2 analytically  !
 ! R19   R(18,19)                1.5432         calculate D2E/DX2 analytically  !
 ! R20   R(18,27)                1.4804         calculate D2E/DX2 analytically  !
 ! R21   R(18,28)                1.0832         calculate D2E/DX2 analytically  !
 ! R22   R(18,29)                1.0822         calculate D2E/DX2 analytically  !
 ! R23   R(19,20)                1.5464         calculate D2E/DX2 analytically  !
 ! R24   R(19,21)                1.084          calculate D2E/DX2 analytically  !
 ! R25   R(19,22)                1.084          calculate D2E/DX2 analytically  !
 ! R26   R(20,23)                1.528          calculate D2E/DX2 analytically  !
 ! R27   R(20,24)                1.0865         calculate D2E/DX2 analytically  !
 ! R28   R(20,25)                1.0842         calculate D2E/DX2 analytically  !
 ! R29   R(23,26)                1.507          calculate D2E/DX2 analytically  !
 ! R30   R(23,27)                1.4725         calculate D2E/DX2 analytically  !
 ! R31   R(23,30)                1.0905         calculate D2E/DX2 analytically  !
 ! R32   R(26,32)                1.2123         calculate D2E/DX2 analytically  !
 ! R33   R(26,33)                1.3114         calculate D2E/DX2 analytically  !
 ! R34   R(27,31)                1.0144         calculate D2E/DX2 analytically  !
 ! R35   R(27,35)                2.0055         calculate D2E/DX2 analytically  !
 ! R36   R(33,34)                0.9597         calculate D2E/DX2 analytically  !
 ! R37   R(35,36)                2.2669         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              105.842          calculate D2E/DX2 analytically  !
 ! A2    A(2,1,4)              110.4798         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,5)              111.0608         calculate D2E/DX2 analytically  !
 ! A4    A(3,1,4)              111.3676         calculate D2E/DX2 analytically  !
 ! A5    A(3,1,5)              110.4205         calculate D2E/DX2 analytically  !
 ! A6    A(4,1,5)              107.7083         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,9)              104.8265         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,10)             114.0027         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,11)             111.6812         calculate D2E/DX2 analytically  !
 ! A10   A(9,2,10)             109.5279         calculate D2E/DX2 analytically  !
 ! A11   A(9,2,11)             107.9417         calculate D2E/DX2 analytically  !
 ! A12   A(10,2,11)            108.6423         calculate D2E/DX2 analytically  !
 ! A13   A(1,3,6)              101.9869         calculate D2E/DX2 analytically  !
 ! A14   A(1,3,7)              112.3459         calculate D2E/DX2 analytically  !
 ! A15   A(1,3,8)              110.8314         calculate D2E/DX2 analytically  !
 ! A16   A(6,3,7)              112.2063         calculate D2E/DX2 analytically  !
 ! A17   A(6,3,8)              110.9036         calculate D2E/DX2 analytically  !
 ! A18   A(7,3,8)              108.5002         calculate D2E/DX2 analytically  !
 ! A19   A(3,6,9)              105.0249         calculate D2E/DX2 analytically  !
 ! A20   A(3,6,13)             123.4151         calculate D2E/DX2 analytically  !
 ! A21   A(3,6,14)             109.1231         calculate D2E/DX2 analytically  !
 ! A22   A(9,6,13)             107.1289         calculate D2E/DX2 analytically  !
 ! A23   A(9,6,14)             106.8293         calculate D2E/DX2 analytically  !
 ! A24   A(13,6,14)            104.3737         calculate D2E/DX2 analytically  !
 ! A25   A(2,9,6)              102.7516         calculate D2E/DX2 analytically  !
 ! A26   A(2,9,12)             106.4918         calculate D2E/DX2 analytically  !
 ! A27   A(2,9,35)             128.6717         calculate D2E/DX2 analytically  !
 ! A28   A(6,9,12)             107.3543         calculate D2E/DX2 analytically  !
 ! A29   A(6,9,35)             107.0642         calculate D2E/DX2 analytically  !
 ! A30   A(12,9,35)            103.1833         calculate D2E/DX2 analytically  !
 ! A31   A(6,13,15)            118.5475         calculate D2E/DX2 analytically  !
 ! A32   A(6,13,16)            121.4503         calculate D2E/DX2 analytically  !
 ! A33   A(15,13,16)           119.9381         calculate D2E/DX2 analytically  !
 ! A34   A(13,16,17)           113.4101         calculate D2E/DX2 analytically  !
 ! A35   A(19,18,27)           105.2012         calculate D2E/DX2 analytically  !
 ! A36   A(19,18,28)           111.737          calculate D2E/DX2 analytically  !
 ! A37   A(19,18,29)           113.8628         calculate D2E/DX2 analytically  !
 ! A38   A(27,18,28)           107.5954         calculate D2E/DX2 analytically  !
 ! A39   A(27,18,29)           109.4129         calculate D2E/DX2 analytically  !
 ! A40   A(28,18,29)           108.7924         calculate D2E/DX2 analytically  !
 ! A41   A(18,19,20)           105.5834         calculate D2E/DX2 analytically  !
 ! A42   A(18,19,21)           111.2399         calculate D2E/DX2 analytically  !
 ! A43   A(18,19,22)           110.4599         calculate D2E/DX2 analytically  !
 ! A44   A(20,19,21)           110.5182         calculate D2E/DX2 analytically  !
 ! A45   A(20,19,22)           111.3957         calculate D2E/DX2 analytically  !
 ! A46   A(21,19,22)           107.6851         calculate D2E/DX2 analytically  !
 ! A47   A(19,20,23)           102.4848         calculate D2E/DX2 analytically  !
 ! A48   A(19,20,24)           110.8424         calculate D2E/DX2 analytically  !
 ! A49   A(19,20,25)           112.2534         calculate D2E/DX2 analytically  !
 ! A50   A(23,20,24)           110.5202         calculate D2E/DX2 analytically  !
 ! A51   A(23,20,25)           112.3117         calculate D2E/DX2 analytically  !
 ! A52   A(24,20,25)           108.379          calculate D2E/DX2 analytically  !
 ! A53   A(20,23,26)           121.1929         calculate D2E/DX2 analytically  !
 ! A54   A(20,23,27)           104.7172         calculate D2E/DX2 analytically  !
 ! A55   A(20,23,30)           109.4056         calculate D2E/DX2 analytically  !
 ! A56   A(26,23,27)           108.6598         calculate D2E/DX2 analytically  !
 ! A57   A(26,23,30)           105.3366         calculate D2E/DX2 analytically  !
 ! A58   A(27,23,30)           106.8016         calculate D2E/DX2 analytically  !
 ! A59   A(23,26,32)           120.2803         calculate D2E/DX2 analytically  !
 ! A60   A(23,26,33)           119.585          calculate D2E/DX2 analytically  !
 ! A61   A(32,26,33)           120.0713         calculate D2E/DX2 analytically  !
 ! A62   A(18,27,23)           103.059          calculate D2E/DX2 analytically  !
 ! A63   A(18,27,31)           107.0045         calculate D2E/DX2 analytically  !
 ! A64   A(18,27,35)           127.0014         calculate D2E/DX2 analytically  !
 ! A65   A(23,27,31)           107.4424         calculate D2E/DX2 analytically  !
 ! A66   A(23,27,35)           109.1046         calculate D2E/DX2 analytically  !
 ! A67   A(31,27,35)           102.101          calculate D2E/DX2 analytically  !
 ! A68   A(26,33,34)           113.4179         calculate D2E/DX2 analytically  !
 ! A69   A(9,35,27)            162.9165         calculate D2E/DX2 analytically  !
 ! A70   A(9,35,36)             98.9266         calculate D2E/DX2 analytically  !
 ! A71   A(27,35,36)            97.6051         calculate D2E/DX2 analytically  !
 ! D1    D(3,1,2,9)            -15.215          calculate D2E/DX2 analytically  !
 ! D2    D(3,1,2,10)          -134.9757         calculate D2E/DX2 analytically  !
 ! D3    D(3,1,2,11)           101.4106         calculate D2E/DX2 analytically  !
 ! D4    D(4,1,2,9)           -135.8967         calculate D2E/DX2 analytically  !
 ! D5    D(4,1,2,10)           104.3426         calculate D2E/DX2 analytically  !
 ! D6    D(4,1,2,11)           -19.2711         calculate D2E/DX2 analytically  !
 ! D7    D(5,1,2,9)            104.6472         calculate D2E/DX2 analytically  !
 ! D8    D(5,1,2,10)           -15.1135         calculate D2E/DX2 analytically  !
 ! D9    D(5,1,2,11)          -138.7272         calculate D2E/DX2 analytically  !
 ! D10   D(2,1,3,6)            -11.5178         calculate D2E/DX2 analytically  !
 ! D11   D(2,1,3,7)           -131.8501         calculate D2E/DX2 analytically  !
 ! D12   D(2,1,3,8)            106.5844         calculate D2E/DX2 analytically  !
 ! D13   D(4,1,3,6)            108.5851         calculate D2E/DX2 analytically  !
 ! D14   D(4,1,3,7)            -11.7471         calculate D2E/DX2 analytically  !
 ! D15   D(4,1,3,8)           -133.3126         calculate D2E/DX2 analytically  !
 ! D16   D(5,1,3,6)           -131.7989         calculate D2E/DX2 analytically  !
 ! D17   D(5,1,3,7)            107.8689         calculate D2E/DX2 analytically  !
 ! D18   D(5,1,3,8)            -13.6966         calculate D2E/DX2 analytically  !
 ! D19   D(1,2,9,6)             36.9321         calculate D2E/DX2 analytically  !
 ! D20   D(1,2,9,12)           -75.7703         calculate D2E/DX2 analytically  !
 ! D21   D(1,2,9,35)           161.4372         calculate D2E/DX2 analytically  !
 ! D22   D(10,2,9,6)           159.6398         calculate D2E/DX2 analytically  !
 ! D23   D(10,2,9,12)           46.9375         calculate D2E/DX2 analytically  !
 ! D24   D(10,2,9,35)          -75.8551         calculate D2E/DX2 analytically  !
 ! D25   D(11,2,9,6)           -82.2385         calculate D2E/DX2 analytically  !
 ! D26   D(11,2,9,12)          165.0591         calculate D2E/DX2 analytically  !
 ! D27   D(11,2,9,35)           42.2666         calculate D2E/DX2 analytically  !
 ! D28   D(1,3,6,9)             34.8408         calculate D2E/DX2 analytically  !
 ! D29   D(1,3,6,13)           157.6897         calculate D2E/DX2 analytically  !
 ! D30   D(1,3,6,14)           -79.3857         calculate D2E/DX2 analytically  !
 ! D31   D(7,3,6,9)            155.2707         calculate D2E/DX2 analytically  !
 ! D32   D(7,3,6,13)           -81.8805         calculate D2E/DX2 analytically  !
 ! D33   D(7,3,6,14)            41.0441         calculate D2E/DX2 analytically  !
 ! D34   D(8,3,6,9)            -83.2098         calculate D2E/DX2 analytically  !
 ! D35   D(8,3,6,13)            39.639          calculate D2E/DX2 analytically  !
 ! D36   D(8,3,6,14)           162.5636         calculate D2E/DX2 analytically  !
 ! D37   D(3,6,9,2)            -45.558          calculate D2E/DX2 analytically  !
 ! D38   D(3,6,9,12)            66.5071         calculate D2E/DX2 analytically  !
 ! D39   D(3,6,9,35)           176.7423         calculate D2E/DX2 analytically  !
 ! D40   D(13,6,9,2)          -178.3534         calculate D2E/DX2 analytically  !
 ! D41   D(13,6,9,12)          -66.2882         calculate D2E/DX2 analytically  !
 ! D42   D(13,6,9,35)           43.9469         calculate D2E/DX2 analytically  !
 ! D43   D(14,6,9,2)            70.263          calculate D2E/DX2 analytically  !
 ! D44   D(14,6,9,12)         -177.6719         calculate D2E/DX2 analytically  !
 ! D45   D(14,6,9,35)          -67.4367         calculate D2E/DX2 analytically  !
 ! D46   D(3,6,13,15)         -150.6082         calculate D2E/DX2 analytically  !
 ! D47   D(3,6,13,16)           32.3062         calculate D2E/DX2 analytically  !
 ! D48   D(9,6,13,15)          -28.716          calculate D2E/DX2 analytically  !
 ! D49   D(9,6,13,16)          154.1984         calculate D2E/DX2 analytically  !
 ! D50   D(14,6,13,15)          84.3461         calculate D2E/DX2 analytically  !
 ! D51   D(14,6,13,16)         -92.7395         calculate D2E/DX2 analytically  !
 ! D52   D(2,9,35,27)         -119.7639         calculate D2E/DX2 analytically  !
 ! D53   D(2,9,35,36)           45.505          calculate D2E/DX2 analytically  !
 ! D54   D(6,9,35,27)            3.0152         calculate D2E/DX2 analytically  !
 ! D55   D(6,9,35,36)          168.284          calculate D2E/DX2 analytically  !
 ! D56   D(12,9,35,27)         116.1168         calculate D2E/DX2 analytically  !
 ! D57   D(12,9,35,36)         -78.6143         calculate D2E/DX2 analytically  !
 ! D58   D(6,13,16,17)          -4.0823         calculate D2E/DX2 analytically  !
 ! D59   D(15,13,16,17)        178.8721         calculate D2E/DX2 analytically  !
 ! D60   D(27,18,19,20)         14.4808         calculate D2E/DX2 analytically  !
 ! D61   D(27,18,19,21)       -105.4399         calculate D2E/DX2 analytically  !
 ! D62   D(27,18,19,22)        135.0301         calculate D2E/DX2 analytically  !
 ! D63   D(28,18,19,20)       -101.9787         calculate D2E/DX2 analytically  !
 ! D64   D(28,18,19,21)        138.1006         calculate D2E/DX2 analytically  !
 ! D65   D(28,18,19,22)         18.5706         calculate D2E/DX2 analytically  !
 ! D66   D(29,18,19,20)        134.2704         calculate D2E/DX2 analytically  !
 ! D67   D(29,18,19,21)         14.3497         calculate D2E/DX2 analytically  !
 ! D68   D(29,18,19,22)       -105.1803         calculate D2E/DX2 analytically  !
 ! D69   D(19,18,27,23)        -36.2312         calculate D2E/DX2 analytically  !
 ! D70   D(19,18,27,31)         76.8918         calculate D2E/DX2 analytically  !
 ! D71   D(19,18,27,35)       -162.7795         calculate D2E/DX2 analytically  !
 ! D72   D(28,18,27,23)         83.0292         calculate D2E/DX2 analytically  !
 ! D73   D(28,18,27,31)       -163.8478         calculate D2E/DX2 analytically  !
 ! D74   D(28,18,27,35)        -43.5191         calculate D2E/DX2 analytically  !
 ! D75   D(29,18,27,23)       -158.9312         calculate D2E/DX2 analytically  !
 ! D76   D(29,18,27,31)        -45.8082         calculate D2E/DX2 analytically  !
 ! D77   D(29,18,27,35)         74.5205         calculate D2E/DX2 analytically  !
 ! D78   D(18,19,20,23)         11.8939         calculate D2E/DX2 analytically  !
 ! D79   D(18,19,20,24)       -106.0407         calculate D2E/DX2 analytically  !
 ! D80   D(18,19,20,25)        132.6064         calculate D2E/DX2 analytically  !
 ! D81   D(21,19,20,23)        132.2883         calculate D2E/DX2 analytically  !
 ! D82   D(21,19,20,24)         14.3537         calculate D2E/DX2 analytically  !
 ! D83   D(21,19,20,25)       -106.9992         calculate D2E/DX2 analytically  !
 ! D84   D(22,19,20,23)       -108.0416         calculate D2E/DX2 analytically  !
 ! D85   D(22,19,20,24)        134.0238         calculate D2E/DX2 analytically  !
 ! D86   D(22,19,20,25)         12.6709         calculate D2E/DX2 analytically  !
 ! D87   D(19,20,23,26)       -157.7176         calculate D2E/DX2 analytically  !
 ! D88   D(19,20,23,27)        -34.6423         calculate D2E/DX2 analytically  !
 ! D89   D(19,20,23,30)         79.5244         calculate D2E/DX2 analytically  !
 ! D90   D(24,20,23,26)        -39.5548         calculate D2E/DX2 analytically  !
 ! D91   D(24,20,23,27)         83.5205         calculate D2E/DX2 analytically  !
 ! D92   D(24,20,23,30)       -162.3128         calculate D2E/DX2 analytically  !
 ! D93   D(25,20,23,26)         81.6101         calculate D2E/DX2 analytically  !
 ! D94   D(25,20,23,27)       -155.3146         calculate D2E/DX2 analytically  !
 ! D95   D(25,20,23,30)        -41.1479         calculate D2E/DX2 analytically  !
 ! D96   D(20,23,26,32)        145.3964         calculate D2E/DX2 analytically  !
 ! D97   D(20,23,26,33)        -37.4971         calculate D2E/DX2 analytically  !
 ! D98   D(27,23,26,32)         24.2034         calculate D2E/DX2 analytically  !
 ! D99   D(27,23,26,33)       -158.69           calculate D2E/DX2 analytically  !
 ! D100  D(30,23,26,32)        -89.9372         calculate D2E/DX2 analytically  !
 ! D101  D(30,23,26,33)         87.1693         calculate D2E/DX2 analytically  !
 ! D102  D(20,23,27,18)         44.735          calculate D2E/DX2 analytically  !
 ! D103  D(20,23,27,31)        -68.0677         calculate D2E/DX2 analytically  !
 ! D104  D(20,23,27,35)       -178.0284         calculate D2E/DX2 analytically  !
 ! D105  D(26,23,27,18)        175.5714         calculate D2E/DX2 analytically  !
 ! D106  D(26,23,27,31)         62.7687         calculate D2E/DX2 analytically  !
 ! D107  D(26,23,27,35)        -47.1919         calculate D2E/DX2 analytically  !
 ! D108  D(30,23,27,18)        -71.2511         calculate D2E/DX2 analytically  !
 ! D109  D(30,23,27,31)        175.9462         calculate D2E/DX2 analytically  !
 ! D110  D(30,23,27,35)         65.9855         calculate D2E/DX2 analytically  !
 ! D111  D(23,26,33,34)          3.3472         calculate D2E/DX2 analytically  !
 ! D112  D(32,26,33,34)       -179.5402         calculate D2E/DX2 analytically  !
 ! D113  D(18,27,35,9)        -144.3274         calculate D2E/DX2 analytically  !
 ! D114  D(18,27,35,36)         50.3533         calculate D2E/DX2 analytically  !
 ! D115  D(23,27,35,9)          91.5862         calculate D2E/DX2 analytically  !
 ! D116  D(23,27,35,36)        -73.7331         calculate D2E/DX2 analytically  !
 ! D117  D(31,27,35,9)         -21.9101         calculate D2E/DX2 analytically  !
 ! D118  D(31,27,35,36)        172.7707         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    216 maximum allowed number of steps=    216.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Feb 24 13:38:18 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.123571   -0.865830    0.957673
      2          6           0       -2.709532   -1.481028    0.863440
      3          6           0       -4.026337    0.523787    0.279259
      4          1           0       -4.431093   -0.779012    1.993319
      5          1           0       -4.852578   -1.485254    0.448110
      6          6           0       -2.518867    0.697699    0.128194
      7          1           0       -4.470968    1.308173    0.880961
      8          1           0       -4.514697    0.514978   -0.691166
      9          7           0       -2.003542   -0.655528   -0.142241
     10          1           0       -2.700203   -2.516350    0.552107
     11          1           0       -2.172666   -1.396376    1.801306
     12          1           0       -2.359602   -0.939397   -1.049302
     13          6           0       -1.888725    1.620449   -0.877095
     14          1           0       -2.097723    1.010729    1.084314
     15          8           0       -0.786819    1.337268   -1.318180
     16          8           0       -2.466751    2.729589   -1.236523
     17          1           0       -3.336702    2.850082   -0.847449
     18          6           0        2.859490   -0.156400   -1.622637
     19          6           0        4.188993    0.392654   -1.063716
     20          6           0        3.892557    0.785825    0.402156
     21          1           0        4.525791    1.254903   -1.627669
     22          1           0        4.964848   -0.362187   -1.121527
     23          6           0        2.523735    0.151242    0.644019
     24          1           0        3.835999    1.865634    0.508916
     25          1           0        4.645728    0.413534    1.087461
     26          6           0        1.609709    0.657366    1.730022
     27          7           0        1.826472    0.261989   -0.648191
     28          1           0        2.856154   -1.239011   -1.658829
     29          1           0        2.605408    0.225959   -2.602633
     30          1           0        2.648285   -0.913316    0.844759
     31          1           0        1.645099    1.246456   -0.812444
     32          8           0        0.408008    0.651048    1.569835
     33          8           0        2.118259    1.052072    2.872506
     34          1           0        3.077422    1.025339    2.892613
     35         29           0       -0.026659   -0.481219   -0.459909
     36         17           0        0.536342   -2.675833   -0.385968
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544945   0.000000
     3  C    1.549431   2.468709   0.000000
     4  H    1.083822   2.175598   2.190688   0.000000
     5  H    1.083878   2.182925   2.178860   1.750457   0.000000
     6  C    2.389086   2.307334   1.524969   3.052208   3.211516
     7  H    2.202920   3.298880   1.083976   2.365433   2.852406
     8  H    2.185928   3.107967   1.086415   2.981251   2.326594
     9  N    2.397616   1.480293   2.379106   3.235563   3.025552
    10  H    2.216907   1.081160   3.327989   2.844541   2.388868
    11  H    2.190714   1.083967   3.072417   2.349149   3.003492
    12  H    2.673003   2.018514   2.585341   3.684337   2.958907
    13  C    3.813462   3.649979   2.666310   4.523309   4.492881
    14  H    2.764339   2.575257   2.145875   3.077999   3.771460
    15  O    4.600767   4.049578   3.702437   5.359608   5.255170
    16  O    4.526211   4.711484   3.097655   5.157596   5.127871
    17  H    4.205429   4.698829   2.675204   4.736874   4.771948
    18  C    7.478264   6.240931   7.175965   8.161825   8.095050
    19  C    8.646879   7.403665   8.325408   9.220854   9.357466
    20  C    8.203345   6.995640   7.924181   8.617637   9.035336
    21  H    9.273239   8.126552   8.792599   9.872899   9.988550
    22  H    9.336814   8.005499   9.142678   9.907559  10.005343
    23  C    6.731975   5.486304   6.570790   7.145321   7.558207
    24  H    8.427160   7.360014   7.979325   8.805817   9.312546
    25  H    8.863082   7.598645   8.710342   9.199534   9.707316
    26  C    5.982236   4.896890   5.821303   6.214805   6.927862
    27  N    6.265284   5.089054   5.931617   6.871563   6.990311
    28  H    7.463371   6.115331   7.364260   8.164175   7.995272
    29  H    7.690705   6.570849   7.236991   8.464342   8.237526
    30  H    6.772964   5.387843   6.850959   7.173202   7.533086
    31  H    6.393170   5.404680   5.820589   6.992491   7.160380
    32  O    4.817766   3.842369   4.620086   5.063725   5.787557
    33  O    6.804805   5.810379   6.690297   6.857102   7.804376
    34  H    7.692517   6.624821   7.585813   7.774459   8.669693
    35  Cu   4.352258   3.154153   4.189729   5.050351   5.012193
    36  Cl   5.176511   3.677537   5.612320   5.825319   5.581543
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.179457   0.000000
     8  H    2.165196   1.761435   0.000000
     9  N    1.473064   3.315306   2.824412   0.000000
    10  H    3.246952   4.227379   3.745272   2.104784   0.000000
    11  H    2.702649   3.666580   3.918010   2.086824   1.758731
    12  H    2.022856   3.638042   2.624481   1.014948   2.273170
    13  C    1.503048   3.139467   2.855235   2.394424   4.451317
    14  H    1.090649   2.400441   3.039714   2.071164   3.617529
    15  O    2.345429   4.290690   3.868641   2.614284   4.691416
    16  O    2.448213   3.243616   3.065289   3.587622   5.547393
    17  H    2.500697   2.579039   2.620078   3.816272   5.582336
    18  C    5.720281   7.883438   7.463044   5.107816   6.419428
    19  C    6.819757   8.922716   8.712518   6.347857   7.650765
    20  C    6.417880   8.393489   8.482372   6.094083   7.375048
    21  H    7.281534   9.340114   9.118934   6.963364   8.437343
    22  H    7.661015   9.789519   9.529764   7.042976   8.135999
    23  C    5.098287   7.093694   7.173183   4.665332   5.866347
    24  H    6.472507   8.333960   8.543921   6.393786   7.869281
    25  H    7.234111   9.162814   9.332052   6.846010   7.926760
    26  C    4.428614   6.174066   6.587167   4.276055   5.480447
    27  N    4.435605   6.564340   6.346359   3.970747   5.445243
    28  H    5.986247   8.162438   7.638213   5.124172   6.114976
    29  H    5.825646   7.961263   7.377881   5.298393   6.754417
    30  H    5.459697   7.457888   7.463739   4.762365   5.591215
    31  H    4.304015   6.346472   6.204261   4.168848   5.907822
    32  O    3.262990   4.970993   5.418825   3.233252   4.552928
    33  O    5.399978   6.888378   7.548797   5.384593   6.429266
    34  H    6.250425   7.816964   8.410958   6.152386   7.169552
    35  Cu   2.819009   4.975112   4.603083   2.009817   3.509098
    36  Cl   4.580326   6.523080   5.982258   3.254542   3.373521
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.893050   0.000000
    13  C    4.044217   2.608485   0.000000
    14  H    2.512737   2.902394   2.064598   0.000000
    15  O    4.373165   2.780134   1.220223   2.756279   0.000000
    16  O    5.132103   3.675322   1.301343   2.911519   2.183437
    17  H    5.138413   3.918625   1.899872   2.941088   3.002016
    18  C    6.211563   5.308551   5.124312   5.767472   3.952127
    19  C    7.202755   6.682714   6.203303   6.672245   5.071070
    20  C    6.595950   6.646248   5.979657   6.033190   5.015995
    21  H    7.978501   7.249696   6.468617   7.161383   5.322254
    22  H    7.781812   7.347514   7.138771   7.525327   6.000708
    23  C    5.078446   5.282406   4.893073   4.721276   4.026990
    24  H    6.958091   6.977228   5.895219   6.022541   4.998790
    25  H    7.090546   7.447874   6.929300   6.769844   6.012733
    26  C    4.304567   5.101933   4.468068   3.779796   3.936642
    27  N    4.974265   4.373492   3.962386   4.354479   2.904204
    28  H    6.106253   5.259791   5.594774   6.093198   4.474875
    29  H    6.697510   5.331249   5.011917   6.027345   3.793683
    30  H    4.938613   5.354165   5.474414   5.126785   4.641484
    31  H    5.328375   4.568554   3.554147   4.202615   2.485607
    32  O    3.302333   4.129051   3.493163   2.577555   3.199866
    33  O    5.055136   6.276764   5.517108   4.579721   5.107119
    34  H    5.883798   6.997150   6.263184   5.481996   5.723673
    35  Cu   3.248992   2.449476   2.838722   2.983260   2.149737
    36  Cl   3.709434   3.441179   4.957842   4.763483   4.327211
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.960579   0.000000
    18  C    6.070161   6.930559   0.000000
    19  C    7.056207   7.919710   1.543189   0.000000
    20  C    6.848670   7.621342   2.460651   1.546363   0.000000
    21  H    7.157048   8.060529   2.183658   1.083951   2.177432
    22  H    8.049905   8.905589   2.173935   1.084010   2.188458
    23  C    5.923619   6.622155   2.311948   2.397441   1.528027
    24  H    6.596790   7.365901   3.096080   2.183448   1.086547
    25  H    7.832775   8.567370   3.295467   2.199228   1.084209
    26  C    5.450874   5.993191   3.669399   3.811529   2.644074
    27  N    4.986677   5.778953   1.480446   2.402340   2.376203
    28  H    6.652928   7.465285   1.083221   2.189281   3.069487
    29  H    5.819039   6.728697   1.082196   2.214451   3.316468
    30  H    6.615594   7.269581   2.589512   2.778780   2.152020
    31  H    4.391678   5.233659   2.024639   2.695090   2.595862
    32  O    4.523297   4.970097   4.105315   4.614998   3.677461
    33  O    6.381262   6.843063   4.713400   4.496289   3.053138
    34  H    7.119838   7.645831   4.672417   4.157935   2.631385
    35  Cu   4.106880   4.712127   3.128466   4.347408   4.208184
    36  Cl   6.241843   6.763813   3.643338   4.818383   4.885529
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.750409   0.000000
    23  C    3.222866   3.056108   0.000000
    24  H    2.326758   2.982588   2.163199   0.000000
    25  H    2.845034   2.362881   2.183642   1.760389   0.000000
    26  C    4.487168   4.519710   1.506986   2.812006   3.112836
    27  N    3.038351   3.234663   1.472497   2.819357   3.314160
    28  H    3.001377   2.346083   2.710427   3.911270   3.670911
    29  H    2.386871   2.847200   3.248538   3.726208   4.220768
    30  H    3.786701   3.088120   1.090455   3.040727   2.410231
    31  H    2.993835   3.701891   2.023062   2.632378   3.647900
    32  O    5.248315   5.388401   2.362888   3.788389   4.271694
    33  O    5.107732   5.104459   2.437634   3.032997   3.159465
    34  H    4.752202   4.647680   2.475235   2.638853   2.468291
    35  Cu   5.010248   5.036571   2.850118   4.622388   5.002613
    36  Cl   5.736568   5.050314   3.605961   5.684494   5.348106
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.420580   0.000000
    28  H    4.078502   2.081979   0.000000
    29  H    4.466478   2.104254   1.760618   0.000000
    30  H    2.080714   2.070173   2.533227   3.631019   0.000000
    31  H    2.610060   1.014421   2.891465   2.273408   2.901262
    32  O    1.212347   2.661399   4.471019   4.734845   2.826979
    33  O    1.311368   3.620038   5.130940   5.558500   2.873227
    34  H    1.908194   3.832085   5.088405   5.573108   2.852411
    35  Cu   2.961397   2.005468   3.212829   3.466864   3.007356
    36  Cl   4.091423   3.219316   3.011007   4.197027   3.013546
                   31         32         33         34         35
    31  H    0.000000
    32  O    2.749574   0.000000
    33  O    3.720285   2.186945   0.000000
    34  H    3.978428   3.002600   0.959746   0.000000
    35  Cu   2.429798   2.364492   4.249311   4.810867   0.000000
    36  Cl   4.098240   3.861317   5.197825   5.559214   2.266885
                   36
    36  Cl   0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.123571    0.865830    0.957673
      2          6           0        2.709532    1.481028    0.863440
      3          6           0        4.026337   -0.523787    0.279259
      4          1           0        4.431093    0.779012    1.993319
      5          1           0        4.852578    1.485254    0.448110
      6          6           0        2.518867   -0.697699    0.128194
      7          1           0        4.470968   -1.308173    0.880961
      8          1           0        4.514697   -0.514978   -0.691166
      9          7           0        2.003542    0.655528   -0.142241
     10          1           0        2.700203    2.516350    0.552107
     11          1           0        2.172666    1.396376    1.801306
     12          1           0        2.359602    0.939397   -1.049302
     13          6           0        1.888725   -1.620449   -0.877095
     14          1           0        2.097723   -1.010729    1.084314
     15          8           0        0.786819   -1.337268   -1.318180
     16          8           0        2.466751   -2.729589   -1.236523
     17          1           0        3.336702   -2.850082   -0.847449
     18          6           0       -2.859490    0.156400   -1.622637
     19          6           0       -4.188993   -0.392654   -1.063716
     20          6           0       -3.892557   -0.785825    0.402156
     21          1           0       -4.525791   -1.254903   -1.627669
     22          1           0       -4.964848    0.362187   -1.121527
     23          6           0       -2.523735   -0.151242    0.644019
     24          1           0       -3.835999   -1.865634    0.508916
     25          1           0       -4.645728   -0.413534    1.087461
     26          6           0       -1.609709   -0.657366    1.730022
     27          7           0       -1.826472   -0.261989   -0.648191
     28          1           0       -2.856154    1.239011   -1.658829
     29          1           0       -2.605408   -0.225959   -2.602633
     30          1           0       -2.648285    0.913316    0.844759
     31          1           0       -1.645099   -1.246456   -0.812444
     32          8           0       -0.408008   -0.651048    1.569835
     33          8           0       -2.118259   -1.052072    2.872506
     34          1           0       -3.077422   -1.025339    2.892613
     35         29           0        0.026659    0.481219   -0.459909
     36         17           0       -0.536342    2.675833   -0.385968
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5201298      0.2366076      0.2195683
 Leave Link  202 at Thu Feb 24 13:38:18 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2162.9704232075 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2527
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.23D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     158
 GePol: Fraction of low-weight points (<1% of avg)   =       6.25%
 GePol: Cavity surface area                          =    338.203 Ang**2
 GePol: Cavity volume                                =    369.823 Ang**3
 Leave Link  301 at Thu Feb 24 13:38:19 2022, MaxMem=  1073741824 cpu:         1.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  3.37D-06  NBF=   484
 NBsUse=   482 1.00D-06 EigRej=  9.83D-07 NBFU=   482
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   482   482   482   482   482 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Thu Feb 24 13:38:20 2022, MaxMem=  1073741824 cpu:         3.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Feb 24 13:38:21 2022, MaxMem=  1073741824 cpu:         0.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2902.83549456770    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Thu Feb 24 13:38:31 2022, MaxMem=  1073741824 cpu:        40.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      736627 IEndB=      736627 NGot=  1073741824 MDV=  1073259494
 LenX=  1073259494 LenY=  1073021838
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19157187.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.66D-15 for   2502.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.78D-15 for   1887    881.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.55D-15 for   2502.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.30D-12 for   2274   2228.
 E= -2899.73757681183    
 DIIS: error= 8.19D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2899.73757681183     IErMin= 1 ErrMin= 8.19D-02
 ErrMax= 8.19D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D+01 BMatP= 2.01D+01
 IDIUse=3 WtCom= 1.81D-01 WtEn= 8.19D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=    -0.804 Goal=   None    Shift=    0.000
 Gap=     1.706 Goal=   None    Shift=    0.000
 GapD=   -0.804 DampG=0.250 DampE=0.250 DampFc=0.1250 IDamp=-1.
 Damping current iteration by 1.25D-01
 RMSDP=4.04D-01 MaxDP=9.14D+01              OVMax= 9.14D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.59D-02    CP:  1.45D+00
 E= -2900.47086388697     Delta-E=       -0.733287075144 Rises=F Damp=T
 DIIS: error= 5.08D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.47086388697     IErMin= 2 ErrMin= 5.08D-02
 ErrMax= 5.08D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D+00 BMatP= 2.01D+01
 IDIUse=3 WtCom= 4.92D-01 WtEn= 5.08D-01
 Coeff-Com: -0.179D+01 0.279D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.880D+00 0.188D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.060 Goal=   None    Shift=    0.000
 RMSDP=6.27D-02 MaxDP=1.30D+01 DE=-7.33D-01 OVMax= 3.39D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.36D-02    CP:  8.55D-01  1.33D+00
 E= -2900.51495945476     Delta-E=       -0.044095567791 Rises=F Damp=F
 DIIS: error= 8.60D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.51495945476     IErMin= 2 ErrMin= 5.08D-02
 ErrMax= 8.60D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D+01 BMatP= 8.62D+00
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.421D+00 0.150D-01 0.564D+00
 Coeff:      0.421D+00 0.150D-01 0.564D+00
 Gap=     0.255 Goal=   None    Shift=    0.000
 Gap=     0.066 Goal=   None    Shift=    0.000
 RMSDP=5.36D-02 MaxDP=1.09D+01 DE=-4.41D-02 OVMax= 6.28D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.04D-02    CP:  4.42D-01  9.81D-02  5.14D-01
 E= -2902.26342773837     Delta-E=       -1.748468283604 Rises=F Damp=F
 DIIS: error= 1.34D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.26342773837     IErMin= 4 ErrMin= 1.34D-02
 ErrMax= 1.34D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-01 BMatP= 8.62D+00
 IDIUse=3 WtCom= 8.66D-01 WtEn= 1.34D-01
 Coeff-Com: -0.444D+00 0.632D+00 0.496D-01 0.762D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.384D+00 0.547D+00 0.429D-01 0.794D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.223 Goal=   None    Shift=    0.000
 RMSDP=7.13D-03 MaxDP=1.64D+00 DE=-1.75D+00 OVMax= 6.67D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.87D-03    CP:  3.81D-01  1.03D-01  6.05D-01  8.50D-01
 E= -2902.29720996319     Delta-E=       -0.033782224827 Rises=F Damp=F
 DIIS: error= 6.55D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.29720996319     IErMin= 5 ErrMin= 6.55D-03
 ErrMax= 6.55D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-02 BMatP= 3.24D-01
 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.55D-02
 Coeff-Com: -0.876D-01 0.118D+00 0.359D-02 0.395D+00 0.571D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.819D-01 0.110D+00 0.335D-02 0.369D+00 0.599D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=3.75D-03 MaxDP=9.36D-01 DE=-3.38D-02 OVMax= 6.36D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.63D-03    CP:  4.14D-01  9.81D-02  5.72D-01  9.14D-01  9.27D-01
 E= -2902.31006820944     Delta-E=       -0.012858246248 Rises=F Damp=F
 DIIS: error= 1.99D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.31006820944     IErMin= 6 ErrMin= 1.99D-03
 ErrMax= 1.99D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-02 BMatP= 9.41D-02
 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.99D-02
 Coeff-Com: -0.291D-02 0.819D-03 0.301D-02-0.860D-02 0.186D+00 0.822D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.285D-02 0.802D-03 0.295D-02-0.842D-02 0.182D+00 0.826D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.30D-03 MaxDP=3.27D-01 DE=-1.29D-02 OVMax= 2.49D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.93D-04    CP:  4.05D-01  1.03D-01  5.95D-01  8.98D-01  9.57D-01
                    CP:  1.23D+00
 E= -2902.31292061698     Delta-E=       -0.002852407542 Rises=F Damp=F
 DIIS: error= 6.62D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.31292061698     IErMin= 7 ErrMin= 6.62D-04
 ErrMax= 6.62D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-03 BMatP= 1.21D-02
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.62D-03
 Coeff-Com: -0.405D-02 0.424D-02 0.514D-02-0.835D-01-0.673D-01 0.322D+00
 Coeff-Com:  0.824D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.402D-02 0.421D-02 0.511D-02-0.829D-01-0.668D-01 0.319D+00
 Coeff:      0.825D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.61D-04 MaxDP=1.25D-01 DE=-2.85D-03 OVMax= 1.49D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.05D-04    CP:  4.02D-01  1.08D-01  6.07D-01  8.89D-01  9.74D-01
                    CP:  1.39D+00  1.33D+00
 E= -2902.31385038193     Delta-E=       -0.000929764948 Rises=F Damp=F
 DIIS: error= 3.27D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.31385038193     IErMin= 8 ErrMin= 3.27D-04
 ErrMax= 3.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-04 BMatP= 2.52D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.27D-03
 Coeff-Com: -0.377D-02 0.468D-02 0.383D-02-0.126D-01-0.492D-01-0.850D-01
 Coeff-Com:  0.275D+00 0.867D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.376D-02 0.466D-02 0.382D-02-0.126D-01-0.491D-01-0.847D-01
 Coeff:      0.274D+00 0.868D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.86D-04 MaxDP=6.36D-02 DE=-9.30D-04 OVMax= 9.09D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.66D-05    CP:  4.00D-01  1.09D-01  6.13D-01  8.85D-01  9.67D-01
                    CP:  1.43D+00  1.49D+00  1.13D+00
 E= -2902.31405127048     Delta-E=       -0.000200888549 Rises=F Damp=F
 DIIS: error= 1.98D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.31405127048     IErMin= 9 ErrMin= 1.98D-04
 ErrMax= 1.98D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-04 BMatP= 4.81D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03
 Coeff-Com: -0.317D-02 0.413D-02 0.163D-02 0.959D-02-0.580D-02-0.996D-01
 Coeff-Com: -0.342D-01 0.347D+00 0.781D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.317D-02 0.412D-02 0.162D-02 0.957D-02-0.579D-02-0.994D-01
 Coeff:     -0.341D-01 0.346D+00 0.781D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.73D-04 MaxDP=3.81D-02 DE=-2.01D-04 OVMax= 4.52D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.32D-05    CP:  3.99D-01  1.10D-01  6.15D-01  8.83D-01  9.56D-01
                    CP:  1.41D+00  1.56D+00  1.21D+00  1.39D+00
 E= -2902.31410545114     Delta-E=       -0.000054180658 Rises=F Damp=F
 DIIS: error= 1.13D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.31410545114     IErMin=10 ErrMin= 1.13D-04
 ErrMax= 1.13D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-05 BMatP= 1.48D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03
 Coeff-Com: -0.457D-03 0.538D-03 0.148D-04 0.445D-02 0.102D-01-0.102D-01
 Coeff-Com: -0.692D-01-0.932D-01 0.184D+00 0.974D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.456D-03 0.537D-03 0.148D-04 0.445D-02 0.102D-01-0.102D-01
 Coeff:     -0.691D-01-0.931D-01 0.184D+00 0.974D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.18D-04 MaxDP=3.06D-02 DE=-5.42D-05 OVMax= 3.11D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.12D-05    CP:  3.98D-01  1.10D-01  6.17D-01  8.82D-01  9.49D-01
                    CP:  1.39D+00  1.58D+00  1.27D+00  1.74D+00  1.87D+00
 E= -2902.31412753637     Delta-E=       -0.000022085230 Rises=F Damp=F
 DIIS: error= 1.10D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2902.31412753637     IErMin=11 ErrMin= 1.10D-04
 ErrMax= 1.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-06 BMatP= 2.54D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03
 Coeff-Com:  0.699D-03-0.973D-03-0.262D-03-0.967D-03 0.348D-02 0.171D-01
 Coeff-Com: -0.907D-02-0.873D-01-0.122D+00 0.243D+00 0.957D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.698D-03-0.972D-03-0.261D-03-0.965D-03 0.347D-02 0.171D-01
 Coeff:     -0.906D-02-0.872D-01-0.122D+00 0.243D+00 0.957D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=6.22D-05 MaxDP=1.61D-02 DE=-2.21D-05 OVMax= 2.30D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.53D-05    CP:  3.97D-01  1.10D-01  6.17D-01  8.83D-01  9.45D-01
                    CP:  1.37D+00  1.58D+00  1.27D+00  1.98D+00  2.49D+00
                    CP:  1.53D+00
 E= -2902.31414034778     Delta-E=       -0.000012811415 Rises=F Damp=F
 DIIS: error= 9.78D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2902.31414034778     IErMin=12 ErrMin= 9.78D-05
 ErrMax= 9.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-06 BMatP= 7.18D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.227D-03 0.415D-03-0.536D-04-0.230D-02-0.641D-02 0.709D-02
 Coeff-Com:  0.451D-01 0.619D-01-0.110D+00-0.614D+00-0.434D-01 0.166D+01
 Coeff:     -0.227D-03 0.415D-03-0.536D-04-0.230D-02-0.641D-02 0.709D-02
 Coeff:      0.451D-01 0.619D-01-0.110D+00-0.614D+00-0.434D-01 0.166D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=9.42D-05 MaxDP=2.28D-02 DE=-1.28D-05 OVMax= 3.98D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.48D-05    CP:  3.97D-01  1.10D-01  6.17D-01  8.83D-01  9.40D-01
                    CP:  1.34D+00  1.57D+00  1.27D+00  2.28D+00  3.00D+00
                    CP:  2.58D+00  2.77D+00
 E= -2902.31415771370     Delta-E=       -0.000017365915 Rises=F Damp=F
 DIIS: error= 7.29D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2902.31415771370     IErMin=13 ErrMin= 7.29D-05
 ErrMax= 7.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-06 BMatP= 4.72D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.214D-03 0.363D-03 0.233D-04 0.556D-04-0.427D-02-0.106D-01
 Coeff-Com:  0.142D-01 0.744D-01 0.822D-01-0.304D+00-0.756D+00 0.291D+00
 Coeff-Com:  0.161D+01
 Coeff:     -0.214D-03 0.363D-03 0.233D-04 0.556D-04-0.427D-02-0.106D-01
 Coeff:      0.142D-01 0.744D-01 0.822D-01-0.304D+00-0.756D+00 0.291D+00
 Coeff:      0.161D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.00D-04 MaxDP=2.03D-02 DE=-1.74D-05 OVMax= 4.86D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.49D-05    CP:  3.96D-01  1.10D-01  6.18D-01  8.84D-01  9.38D-01
                    CP:  1.33D+00  1.58D+00  1.29D+00  2.57D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.99D+00
 E= -2902.31417164784     Delta-E=       -0.000013934143 Rises=F Damp=F
 DIIS: error= 3.91D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2902.31417164784     IErMin=14 ErrMin= 3.91D-05
 ErrMax= 3.91D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 2.95D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.445D-04-0.615D-04 0.464D-04 0.154D-02 0.102D-02-0.957D-02
 Coeff-Com: -0.168D-01 0.635D-02 0.108D+00 0.159D+00-0.407D+00-0.719D+00
 Coeff-Com:  0.864D+00 0.101D+01
 Coeff:      0.445D-04-0.615D-04 0.464D-04 0.154D-02 0.102D-02-0.957D-02
 Coeff:     -0.168D-01 0.635D-02 0.108D+00 0.159D+00-0.407D+00-0.719D+00
 Coeff:      0.864D+00 0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.72D-05 MaxDP=1.19D-02 DE=-1.39D-05 OVMax= 3.25D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.16D-05    CP:  3.96D-01  1.10D-01  6.18D-01  8.85D-01  9.38D-01
                    CP:  1.32D+00  1.60D+00  1.31D+00  2.75D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.83D+00
 E= -2902.31417626900     Delta-E=       -0.000004621163 Rises=F Damp=F
 DIIS: error= 1.34D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2902.31417626900     IErMin=15 ErrMin= 1.34D-05
 ErrMax= 1.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-07 BMatP= 1.18D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.451D-04-0.100D-03 0.983D-05 0.469D-03 0.231D-02 0.533D-03
 Coeff-Com: -0.129D-01-0.298D-01 0.730D-02 0.189D+00 0.139D+00-0.416D+00
 Coeff-Com: -0.273D+00 0.404D+00 0.990D+00
 Coeff:      0.451D-04-0.100D-03 0.983D-05 0.469D-03 0.231D-02 0.533D-03
 Coeff:     -0.129D-01-0.298D-01 0.730D-02 0.189D+00 0.139D+00-0.416D+00
 Coeff:     -0.273D+00 0.404D+00 0.990D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.26D-05 MaxDP=5.83D-03 DE=-4.62D-06 OVMax= 1.46D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.00D-06    CP:  3.96D-01  1.10D-01  6.18D-01  8.85D-01  9.39D-01
                    CP:  1.32D+00  1.61D+00  1.32D+00  2.83D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.20D+00  1.45D+00
 E= -2902.31417703352     Delta-E=       -0.000000764520 Rises=F Damp=F
 DIIS: error= 3.77D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2902.31417703352     IErMin=16 ErrMin= 3.77D-06
 ErrMax= 3.77D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-08 BMatP= 3.36D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.387D-04 0.398D-04 0.491D-06-0.126D-03 0.525D-03 0.166D-02
 Coeff-Com: -0.666D-03-0.900D-02-0.161D-01 0.241D-01 0.102D+00 0.499D-02
 Coeff-Com: -0.203D+00-0.665D-01 0.267D+00 0.894D+00
 Coeff:     -0.387D-04 0.398D-04 0.491D-06-0.126D-03 0.525D-03 0.166D-02
 Coeff:     -0.666D-03-0.900D-02-0.161D-01 0.241D-01 0.102D+00 0.499D-02
 Coeff:     -0.203D+00-0.665D-01 0.267D+00 0.894D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.66D-06 MaxDP=1.50D-03 DE=-7.65D-07 OVMax= 2.29D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.41D-06    CP:  3.96D-01  1.10D-01  6.18D-01  8.85D-01  9.39D-01
                    CP:  1.32D+00  1.61D+00  1.33D+00  2.84D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.26D+00  1.53D+00
                    CP:  1.44D+00
 E= -2902.31417708972     Delta-E=       -0.000000056200 Rises=F Damp=F
 DIIS: error= 2.58D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2902.31417708972     IErMin=17 ErrMin= 2.58D-06
 ErrMax= 2.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 5.46D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.997D-05 0.222D-04-0.804D-05-0.126D-03-0.442D-03 0.191D-03
 Coeff-Com:  0.296D-02 0.607D-02-0.347D-02-0.398D-01-0.154D-01 0.102D+00
 Coeff-Com:  0.266D-01-0.116D+00-0.208D+00 0.221D+00 0.102D+01
 Coeff:     -0.997D-05 0.222D-04-0.804D-05-0.126D-03-0.442D-03 0.191D-03
 Coeff:      0.296D-02 0.607D-02-0.347D-02-0.398D-01-0.154D-01 0.102D+00
 Coeff:      0.266D-01-0.116D+00-0.208D+00 0.221D+00 0.102D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.54D-06 MaxDP=4.04D-04 DE=-5.62D-08 OVMax= 1.13D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.05D-07    CP:  3.96D-01  1.10D-01  6.18D-01  8.85D-01  9.39D-01
                    CP:  1.32D+00  1.61D+00  1.33D+00  2.84D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.29D+00  1.56D+00
                    CP:  1.66D+00  1.38D+00
 E= -2902.31417710786     Delta-E=       -0.000000018138 Rises=F Damp=F
 DIIS: error= 2.18D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2902.31417710786     IErMin=18 ErrMin= 2.18D-06
 ErrMax= 2.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-09 BMatP= 1.68D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.200D-04-0.220D-04-0.126D-05 0.130D-04-0.236D-03-0.268D-03
 Coeff-Com:  0.772D-03 0.304D-02 0.233D-02-0.128D-01-0.224D-01 0.205D-01
 Coeff-Com:  0.376D-01-0.416D-02-0.801D-01-0.133D+00 0.115D+00 0.107D+01
 Coeff:      0.200D-04-0.220D-04-0.126D-05 0.130D-04-0.236D-03-0.268D-03
 Coeff:      0.772D-03 0.304D-02 0.233D-02-0.128D-01-0.224D-01 0.205D-01
 Coeff:      0.376D-01-0.416D-02-0.801D-01-0.133D+00 0.115D+00 0.107D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=9.91D-07 MaxDP=1.49D-04 DE=-1.81D-08 OVMax= 5.87D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.22D-07    CP:  3.96D-01  1.10D-01  6.18D-01  8.85D-01  9.39D-01
                    CP:  1.32D+00  1.61D+00  1.33D+00  2.84D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.30D+00  1.57D+00
                    CP:  1.68D+00  1.53D+00  1.48D+00
 E= -2902.31417711488     Delta-E=       -0.000000007015 Rises=F Damp=F
 DIIS: error= 1.76D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2902.31417711488     IErMin=19 ErrMin= 1.76D-06
 ErrMax= 1.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-09 BMatP= 5.61D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.563D-05-0.949D-05 0.337D-05 0.329D-04 0.955D-04-0.783D-04
 Coeff-Com: -0.777D-03-0.161D-02 0.991D-03 0.954D-02 0.491D-03-0.279D-01
 Coeff-Com:  0.128D-02 0.370D-01 0.494D-01-0.114D+00-0.327D+00 0.228D+00
 Coeff-Com:  0.114D+01
 Coeff:      0.563D-05-0.949D-05 0.337D-05 0.329D-04 0.955D-04-0.783D-04
 Coeff:     -0.777D-03-0.161D-02 0.991D-03 0.954D-02 0.491D-03-0.279D-01
 Coeff:      0.128D-02 0.370D-01 0.494D-01-0.114D+00-0.327D+00 0.228D+00
 Coeff:      0.114D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=9.18D-07 MaxDP=2.08D-04 DE=-7.01D-09 OVMax= 5.43D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.74D-07    CP:  3.96D-01  1.10D-01  6.18D-01  8.85D-01  9.39D-01
                    CP:  1.32D+00  1.61D+00  1.33D+00  2.84D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.30D+00  1.58D+00
                    CP:  1.63D+00  1.60D+00  1.90D+00  1.70D+00
 E= -2902.31417711986     Delta-E=       -0.000000004979 Rises=F Damp=F
 DIIS: error= 1.39D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31417711986     IErMin=20 ErrMin= 1.39D-06
 ErrMax= 1.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 2.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-04 0.132D-04 0.274D-05 0.112D-05 0.928D-04 0.414D-04
 Coeff-Com: -0.348D-03-0.106D-02-0.520D-03 0.467D-02 0.553D-02-0.943D-02
 Coeff-Com: -0.802D-02 0.670D-02 0.257D-01 0.152D-01-0.744D-01-0.315D+00
 Coeff-Com:  0.188D+00 0.116D+01
 Coeff:     -0.114D-04 0.132D-04 0.274D-05 0.112D-05 0.928D-04 0.414D-04
 Coeff:     -0.348D-03-0.106D-02-0.520D-03 0.467D-02 0.553D-02-0.943D-02
 Coeff:     -0.802D-02 0.670D-02 0.257D-01 0.152D-01-0.744D-01-0.315D+00
 Coeff:      0.188D+00 0.116D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.91D-07 MaxDP=1.58D-04 DE=-4.98D-09 OVMax= 4.31D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2902.31417712162     Delta-E=       -0.000000001764 Rises=F Damp=F
 DIIS: error= 1.08D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31417712162     IErMin=20 ErrMin= 1.08D-06
 ErrMax= 1.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-10 BMatP= 1.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.677D-06-0.226D-05-0.916D-05-0.425D-04-0.167D-04 0.319D-03
 Coeff-Com:  0.103D-02 0.159D-03-0.385D-02-0.124D-02 0.121D-01-0.753D-03
 Coeff-Com: -0.163D-01-0.273D-01 0.626D-01 0.186D+00-0.118D+00-0.773D+00
 Coeff-Com: -0.138D-01 0.169D+01
 Coeff:      0.677D-06-0.226D-05-0.916D-05-0.425D-04-0.167D-04 0.319D-03
 Coeff:      0.103D-02 0.159D-03-0.385D-02-0.124D-02 0.121D-01-0.753D-03
 Coeff:     -0.163D-01-0.273D-01 0.626D-01 0.186D+00-0.118D+00-0.773D+00
 Coeff:     -0.138D-01 0.169D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.29D-07 MaxDP=9.04D-05 DE=-1.76D-09 OVMax= 6.01D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.11D-07    CP:  1.00D+00
 E= -2902.31417712461     Delta-E=       -0.000000002991 Rises=F Damp=F
 DIIS: error= 7.02D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31417712461     IErMin=20 ErrMin= 7.02D-07
 ErrMax= 7.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-10 BMatP= 6.71D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.240D-05 0.228D-06-0.176D-04 0.268D-04 0.998D-04 0.894D-04
 Coeff-Com: -0.533D-04-0.601D-03 0.872D-03 0.250D-02-0.274D-02-0.409D-02
 Coeff-Com: -0.434D-03 0.157D-01 0.273D-01 0.352D-01-0.103D+00-0.380D+00
 Coeff-Com:  0.922D-01 0.132D+01
 Coeff:     -0.240D-05 0.228D-06-0.176D-04 0.268D-04 0.998D-04 0.894D-04
 Coeff:     -0.533D-04-0.601D-03 0.872D-03 0.250D-02-0.274D-02-0.409D-02
 Coeff:     -0.434D-03 0.157D-01 0.273D-01 0.352D-01-0.103D+00-0.380D+00
 Coeff:      0.922D-01 0.132D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.85D-07 MaxDP=2.95D-05 DE=-2.99D-09 OVMax= 3.83D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.99D-07    CP:  1.00D+00  1.37D+00
 E= -2902.31417712582     Delta-E=       -0.000000001209 Rises=F Damp=F
 DIIS: error= 4.24D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31417712582     IErMin=20 ErrMin= 4.24D-07
 ErrMax= 4.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 3.65D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.360D-06 0.701D-05 0.642D-04-0.857D-04-0.702D-03-0.551D-03
 Coeff-Com:  0.121D-02 0.164D-02-0.396D-02-0.950D-03 0.587D-02 0.166D-01
 Coeff-Com: -0.318D-01-0.109D+00 0.894D-01 0.541D+00-0.172D+00-0.133D+01
 Coeff-Com:  0.630D+00 0.136D+01
 Coeff:      0.360D-06 0.701D-05 0.642D-04-0.857D-04-0.702D-03-0.551D-03
 Coeff:      0.121D-02 0.164D-02-0.396D-02-0.950D-03 0.587D-02 0.166D-01
 Coeff:     -0.318D-01-0.109D+00 0.894D-01 0.541D+00-0.172D+00-0.133D+01
 Coeff:      0.630D+00 0.136D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.71D-07 MaxDP=7.01D-05 DE=-1.21D-09 OVMax= 4.08D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.51D-07    CP:  1.00D+00  1.67D+00  2.35D+00
 E= -2902.31417712651     Delta-E=       -0.000000000688 Rises=F Damp=F
 DIIS: error= 1.34D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31417712651     IErMin=20 ErrMin= 1.34D-07
 ErrMax= 1.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-11 BMatP= 1.65D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.655D-05 0.245D-05-0.462D-04-0.478D-04 0.278D-04 0.297D-03
 Coeff-Com: -0.609D-03-0.568D-03 0.104D-02 0.149D-02-0.951D-03-0.739D-02
 Coeff-Com: -0.742D-02 0.134D-01 0.414D-01 0.427D-01-0.699D-01-0.246D+00
 Coeff-Com:  0.423D-01 0.119D+01
 Coeff:      0.655D-05 0.245D-05-0.462D-04-0.478D-04 0.278D-04 0.297D-03
 Coeff:     -0.609D-03-0.568D-03 0.104D-02 0.149D-02-0.951D-03-0.739D-02
 Coeff:     -0.742D-02 0.134D-01 0.414D-01 0.427D-01-0.699D-01-0.246D+00
 Coeff:      0.423D-01 0.119D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.15D-07 MaxDP=1.82D-05 DE=-6.88D-10 OVMax= 1.08D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.98D-08    CP:  1.00D+00  1.75D+00  2.77D+00  1.34D+00
 E= -2902.31417712670     Delta-E=       -0.000000000188 Rises=F Damp=F
 DIIS: error= 8.36D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31417712670     IErMin=20 ErrMin= 8.36D-08
 ErrMax= 8.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-11 BMatP= 2.92D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.187D-04 0.895D-05 0.202D-03 0.170D-03-0.280D-03-0.759D-03
 Coeff-Com:  0.104D-02 0.687D-03-0.110D-02-0.546D-02 0.658D-02 0.285D-01
 Coeff-Com: -0.213D-01-0.139D+00 0.693D-01 0.356D+00-0.286D+00-0.380D+00
 Coeff-Com:  0.461D+00 0.909D+00
 Coeff:     -0.187D-04 0.895D-05 0.202D-03 0.170D-03-0.280D-03-0.759D-03
 Coeff:      0.104D-02 0.687D-03-0.110D-02-0.546D-02 0.658D-02 0.285D-01
 Coeff:     -0.213D-01-0.139D+00 0.693D-01 0.356D+00-0.286D+00-0.380D+00
 Coeff:      0.461D+00 0.909D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.65D-08 MaxDP=4.61D-06 DE=-1.88D-10 OVMax= 4.48D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.30D-08    CP:  1.00D+00  1.76D+00  2.88D+00  1.40D+00  1.20D+00
 E= -2902.31417712670     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 6.86D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31417712670     IErMin=20 ErrMin= 6.86D-08
 ErrMax= 6.86D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-12 BMatP= 1.10D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.540D-05-0.931D-06-0.848D-05 0.187D-04 0.288D-03-0.102D-03
 Coeff-Com: -0.417D-03-0.186D-03 0.506D-03 0.202D-02 0.143D-02-0.629D-02
 Coeff-Com: -0.133D-01 0.169D-02 0.335D-01 0.198D-01-0.261D-01-0.209D+00
 Coeff-Com:  0.817D-01 0.111D+01
 Coeff:      0.540D-05-0.931D-06-0.848D-05 0.187D-04 0.288D-03-0.102D-03
 Coeff:     -0.417D-03-0.186D-03 0.506D-03 0.202D-02 0.143D-02-0.629D-02
 Coeff:     -0.133D-01 0.169D-02 0.335D-01 0.198D-01-0.261D-01-0.209D+00
 Coeff:      0.817D-01 0.111D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.19D-08 MaxDP=4.27D-06 DE=-5.46D-12 OVMax= 2.27D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.39D-08    CP:  1.00D+00  1.77D+00  2.85D+00  1.33D+00  1.28D+00
                    CP:  1.47D+00
 E= -2902.31417712675     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 5.82D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31417712675     IErMin=20 ErrMin= 5.82D-08
 ErrMax= 5.82D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-12 BMatP= 3.62D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.268D-04-0.164D-04 0.448D-04 0.155D-03-0.182D-03-0.148D-03
 Coeff-Com:  0.293D-04 0.929D-03-0.249D-03-0.318D-02 0.226D-04 0.173D-01
 Coeff-Com: -0.108D-01-0.481D-01 0.546D-01 0.636D-01-0.128D+00-0.221D+00
 Coeff-Com:  0.110D+00 0.116D+01
 Coeff:     -0.268D-04-0.164D-04 0.448D-04 0.155D-03-0.182D-03-0.148D-03
 Coeff:      0.293D-04 0.929D-03-0.249D-03-0.318D-02 0.226D-04 0.173D-01
 Coeff:     -0.108D-01-0.481D-01 0.546D-01 0.636D-01-0.128D+00-0.221D+00
 Coeff:      0.110D+00 0.116D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.76D-08 MaxDP=3.50D-06 DE=-5.09D-11 OVMax= 1.86D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  7.85D-09    CP:  1.00D+00  1.77D+00  2.82D+00  1.29D+00  1.34D+00
                    CP:  1.85D+00  1.49D+00
 E= -2902.31417712668     Delta-E=        0.000000000069 Rises=F Damp=F
 DIIS: error= 4.83D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2902.31417712675     IErMin=20 ErrMin= 4.83D-08
 ErrMax= 4.83D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-12 BMatP= 2.13D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.896D-05-0.771D-04-0.249D-03 0.237D-03 0.338D-03 0.616D-04
 Coeff-Com: -0.340D-03-0.193D-02-0.206D-02 0.612D-02 0.187D-01-0.542D-02
 Coeff-Com: -0.485D-01-0.245D-02 0.449D-01 0.163D+00-0.123D+00-0.984D+00
 Coeff-Com:  0.218D+00 0.172D+01
 Coeff:     -0.896D-05-0.771D-04-0.249D-03 0.237D-03 0.338D-03 0.616D-04
 Coeff:     -0.340D-03-0.193D-02-0.206D-02 0.612D-02 0.187D-01-0.542D-02
 Coeff:     -0.485D-01-0.245D-02 0.449D-01 0.163D+00-0.123D+00-0.984D+00
 Coeff:      0.218D+00 0.172D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.38D-08 MaxDP=2.21D-06 DE= 6.91D-11 OVMax= 3.01D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  8.59D-09    CP:  1.00D+00  1.76D+00  2.79D+00  1.24D+00  1.40D+00
                    CP:  2.26D+00  2.22D+00  2.47D+00
 E= -2902.31417712665     Delta-E=        0.000000000033 Rises=F Damp=F
 DIIS: error= 2.99D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2902.31417712675     IErMin=20 ErrMin= 2.99D-08
 ErrMax= 2.99D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-13 BMatP= 1.48D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.134D-04-0.140D-03 0.174D-04 0.196D-03 0.193D-03-0.806D-04
 Coeff-Com: -0.126D-02-0.183D-02 0.391D-02 0.944D-02-0.259D-02-0.184D-01
 Coeff-Com: -0.474D-02 0.737D-02 0.744D-01 0.348D-01-0.329D+00-0.585D+00
 Coeff-Com:  0.547D+00 0.127D+01
 Coeff:     -0.134D-04-0.140D-03 0.174D-04 0.196D-03 0.193D-03-0.806D-04
 Coeff:     -0.126D-02-0.183D-02 0.391D-02 0.944D-02-0.259D-02-0.184D-01
 Coeff:     -0.474D-02 0.737D-02 0.744D-01 0.348D-01-0.329D+00-0.585D+00
 Coeff:      0.547D+00 0.127D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.04D-08 MaxDP=2.56D-06 DE= 3.27D-11 OVMax= 2.54D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  8.02D-09    CP:  1.00D+00  1.74D+00  2.79D+00  1.23D+00  1.42D+00
                    CP:  2.55D+00  2.72D+00  3.00D+00  1.82D+00
 E= -2902.31417712664     Delta-E=        0.000000000011 Rises=F Damp=F
 DIIS: error= 1.42D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2902.31417712675     IErMin=20 ErrMin= 1.42D-08
 ErrMax= 1.42D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-13 BMatP= 6.64D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.423D-04 0.600D-06-0.806D-04 0.130D-04-0.303D-04 0.288D-03
 Coeff-Com:  0.346D-03-0.113D-02-0.496D-02 0.515D-02 0.179D-01-0.157D-01
 Coeff-Com: -0.250D-01-0.452D-02 0.101D+00 0.264D+00-0.402D+00-0.556D+00
 Coeff-Com:  0.483D+00 0.114D+01
 Coeff:      0.423D-04 0.600D-06-0.806D-04 0.130D-04-0.303D-04 0.288D-03
 Coeff:      0.346D-03-0.113D-02-0.496D-02 0.515D-02 0.179D-01-0.157D-01
 Coeff:     -0.250D-01-0.452D-02 0.101D+00 0.264D+00-0.402D+00-0.556D+00
 Coeff:      0.483D+00 0.114D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.72D-08 MaxDP=2.67D-06 DE= 1.09D-11 OVMax= 1.74D-06

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  4.97D-09    CP:  1.00D+00  1.72D+00  2.81D+00  1.26D+00  1.49D+00
                    CP:  2.63D+00  2.78D+00  3.00D+00  2.64D+00  2.02D+00
 E= -2902.31417712665     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 3.93D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2902.31417712675     IErMin=20 ErrMin= 3.93D-09
 ErrMax= 3.93D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-14 BMatP= 2.47D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.673D-05-0.749D-05-0.396D-05 0.591D-04 0.259D-03-0.125D-03
 Coeff-Com: -0.160D-02-0.387D-03 0.338D-02 0.264D-02-0.280D-02-0.375D-02
 Coeff-Com: -0.188D-01 0.189D-01 0.145D+00-0.106D-01-0.293D+00-0.927D-01
 Coeff-Com:  0.447D+00 0.807D+00
 Coeff:     -0.673D-05-0.749D-05-0.396D-05 0.591D-04 0.259D-03-0.125D-03
 Coeff:     -0.160D-02-0.387D-03 0.338D-02 0.264D-02-0.280D-02-0.375D-02
 Coeff:     -0.188D-01 0.189D-01 0.145D+00-0.106D-01-0.293D+00-0.927D-01
 Coeff:      0.447D+00 0.807D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.42D-09 MaxDP=9.87D-07 DE=-5.46D-12 OVMax= 3.89D-07

 Error on total polarization charges =  0.01496
 SCF Done:  E(UBHandHLYP) =  -2902.31417713     A.U. after   31 cycles
            NFock= 31  Conv=0.44D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892814201046D+03 PE=-1.118837492694D+04 EE= 3.230276125563D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Thu Feb 24 14:10:04 2022, MaxMem=  1073741824 cpu:      7567.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   482
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    482 NOA=    85 NOB=    84 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.84854848D+02


 **** Warning!!: The largest beta MO coefficient is  0.85370381D+02

 Leave Link  801 at Thu Feb 24 14:10:04 2022, MaxMem=  1073741824 cpu:         0.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Thu Feb 24 14:10:06 2022, MaxMem=  1073741824 cpu:         3.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Feb 24 14:10:07 2022, MaxMem=  1073741824 cpu:         0.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     252
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Feb 24 14:45:12 2022, MaxMem=  1073741824 cpu:      8416.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740496 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.72D-14 1.00D-09 XBig12= 1.51D+02 2.90D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.72D-14 1.00D-09 XBig12= 1.27D+01 8.54D-01.
    108 vectors produced by pass  2 Test12= 6.72D-14 1.00D-09 XBig12= 3.16D-01 1.65D-01.
    108 vectors produced by pass  3 Test12= 6.72D-14 1.00D-09 XBig12= 4.77D-03 5.31D-03.
    108 vectors produced by pass  4 Test12= 6.72D-14 1.00D-09 XBig12= 6.16D-05 6.88D-04.
    108 vectors produced by pass  5 Test12= 6.72D-14 1.00D-09 XBig12= 5.35D-07 5.00D-05.
    106 vectors produced by pass  6 Test12= 6.72D-14 1.00D-09 XBig12= 4.91D-09 4.64D-06.
     39 vectors produced by pass  7 Test12= 6.72D-14 1.00D-09 XBig12= 4.44D-11 4.42D-07.
      3 vectors produced by pass  8 Test12= 6.72D-14 1.00D-09 XBig12= 3.47D-13 3.72D-08.
      3 vectors produced by pass  9 Test12= 6.72D-14 1.00D-09 XBig12= 7.48D-15 4.95D-09.
      3 vectors produced by pass 10 Test12= 6.72D-14 1.00D-09 XBig12= 1.79D-15 2.33D-09.
      1 vectors produced by pass 11 Test12= 6.72D-14 1.00D-09 XBig12= 4.68D-16 2.12D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   803 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      205.24 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Feb 24 17:18:09 2022, MaxMem=  1073741824 cpu:     36707.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.42159-102.75184 -39.82244 -34.89079 -34.87544
 Alpha  occ. eigenvalues --  -34.85231 -19.80425 -19.79317 -19.75671 -19.74086
 Alpha  occ. eigenvalues --  -14.88544 -14.88177 -10.79842 -10.78611 -10.67914
 Alpha  occ. eigenvalues --  -10.67416 -10.64286 -10.63985 -10.62006 -10.61787
 Alpha  occ. eigenvalues --  -10.60801 -10.60597  -9.82943  -7.48034  -7.47698
 Alpha  occ. eigenvalues --   -7.47674  -4.80365  -3.26183  -3.23161  -3.18453
 Alpha  occ. eigenvalues --   -1.31902  -1.30514  -1.22772  -1.21327  -1.11904
 Alpha  occ. eigenvalues --   -1.11461  -0.91550  -0.91229  -0.89402  -0.88932
 Alpha  occ. eigenvalues --   -0.87032  -0.79058  -0.78151  -0.76046  -0.75013
 Alpha  occ. eigenvalues --   -0.71360  -0.70946  -0.67815  -0.67530  -0.64878
 Alpha  occ. eigenvalues --   -0.62505  -0.61263  -0.59920  -0.59173  -0.58674
 Alpha  occ. eigenvalues --   -0.57617  -0.56795  -0.56435  -0.55785  -0.55444
 Alpha  occ. eigenvalues --   -0.54590  -0.54052  -0.53685  -0.53588  -0.52933
 Alpha  occ. eigenvalues --   -0.52332  -0.49015  -0.48163  -0.46845  -0.46442
 Alpha  occ. eigenvalues --   -0.45743  -0.45486  -0.44978  -0.44015  -0.43871
 Alpha  occ. eigenvalues --   -0.43263  -0.42527  -0.41191  -0.41021  -0.40649
 Alpha  occ. eigenvalues --   -0.40173  -0.39025  -0.34628  -0.34469  -0.34163
 Alpha virt. eigenvalues --   -0.00614   0.00262   0.00927   0.01785   0.01975
 Alpha virt. eigenvalues --    0.02084   0.02976   0.03095   0.03224   0.04589
 Alpha virt. eigenvalues --    0.05154   0.05442   0.05460   0.05699   0.05835
 Alpha virt. eigenvalues --    0.06095   0.06743   0.07735   0.07992   0.08260
 Alpha virt. eigenvalues --    0.08673   0.09205   0.09753   0.09810   0.10419
 Alpha virt. eigenvalues --    0.10735   0.10988   0.11354   0.11682   0.12436
 Alpha virt. eigenvalues --    0.12653   0.13010   0.13435   0.13699   0.13786
 Alpha virt. eigenvalues --    0.14026   0.14591   0.14758   0.15371   0.15982
 Alpha virt. eigenvalues --    0.16120   0.16236   0.16867   0.16979   0.17167
 Alpha virt. eigenvalues --    0.17376   0.17613   0.17982   0.18094   0.18369
 Alpha virt. eigenvalues --    0.18495   0.18725   0.18975   0.19264   0.19478
 Alpha virt. eigenvalues --    0.19678   0.19837   0.20107   0.20400   0.20836
 Alpha virt. eigenvalues --    0.21157   0.21348   0.21695   0.21951   0.22404
 Alpha virt. eigenvalues --    0.22833   0.23219   0.23440   0.23717   0.24205
 Alpha virt. eigenvalues --    0.24688   0.25380   0.25990   0.26310   0.26491
 Alpha virt. eigenvalues --    0.26970   0.27759   0.28044   0.28571   0.29067
 Alpha virt. eigenvalues --    0.29665   0.30055   0.30379   0.30919   0.31423
 Alpha virt. eigenvalues --    0.31565   0.32367   0.32502   0.33008   0.33479
 Alpha virt. eigenvalues --    0.33776   0.34015   0.34559   0.34875   0.35212
 Alpha virt. eigenvalues --    0.35573   0.36019   0.36560   0.37125   0.37779
 Alpha virt. eigenvalues --    0.38013   0.38247   0.38800   0.39462   0.39786
 Alpha virt. eigenvalues --    0.40798   0.40924   0.41488   0.42306   0.42637
 Alpha virt. eigenvalues --    0.43456   0.44012   0.44436   0.44764   0.45487
 Alpha virt. eigenvalues --    0.45892   0.46116   0.46696   0.47227   0.47966
 Alpha virt. eigenvalues --    0.48052   0.48373   0.49883   0.50260   0.51284
 Alpha virt. eigenvalues --    0.51530   0.52017   0.54644   0.55008   0.56295
 Alpha virt. eigenvalues --    0.58402   0.60724   0.61359   0.61984   0.63817
 Alpha virt. eigenvalues --    0.66940   0.69681   0.73443   0.74068   0.76574
 Alpha virt. eigenvalues --    0.76899   0.77729   0.78207   0.78631   0.79819
 Alpha virt. eigenvalues --    0.80559   0.80932   0.81159   0.81917   0.82317
 Alpha virt. eigenvalues --    0.83163   0.83394   0.84135   0.84841   0.85213
 Alpha virt. eigenvalues --    0.85608   0.86796   0.87409   0.87648   0.88911
 Alpha virt. eigenvalues --    0.90953   0.93119   0.93871   0.95736   0.96759
 Alpha virt. eigenvalues --    0.98193   0.99441   1.00185   1.01140   1.02710
 Alpha virt. eigenvalues --    1.04094   1.05148   1.06774   1.07962   1.08632
 Alpha virt. eigenvalues --    1.09180   1.10562   1.11477   1.11815   1.12162
 Alpha virt. eigenvalues --    1.12459   1.12788   1.13868   1.14882   1.16088
 Alpha virt. eigenvalues --    1.16227   1.18398   1.19045   1.21544   1.22004
 Alpha virt. eigenvalues --    1.22523   1.22952   1.23853   1.24848   1.25155
 Alpha virt. eigenvalues --    1.26739   1.27771   1.29324   1.30006   1.30888
 Alpha virt. eigenvalues --    1.31477   1.33076   1.33746   1.36838   1.36971
 Alpha virt. eigenvalues --    1.37381   1.39698   1.39827   1.42283   1.42862
 Alpha virt. eigenvalues --    1.44448   1.45068   1.47250   1.47694   1.47950
 Alpha virt. eigenvalues --    1.48496   1.49542   1.51148   1.52517   1.52872
 Alpha virt. eigenvalues --    1.53548   1.56590   1.57761   1.61304   1.62298
 Alpha virt. eigenvalues --    1.64242   1.64673   1.65289   1.65874   1.70212
 Alpha virt. eigenvalues --    1.71501   1.73692   1.74610   1.74958   1.76204
 Alpha virt. eigenvalues --    1.77831   1.79847   1.80641   1.81594   1.82840
 Alpha virt. eigenvalues --    1.83943   1.84959   1.86275   1.87901   1.88948
 Alpha virt. eigenvalues --    1.91291   1.91834   1.94122   1.95146   1.95447
 Alpha virt. eigenvalues --    1.96539   1.97892   1.99118   2.00618   2.02212
 Alpha virt. eigenvalues --    2.02689   2.02888   2.04446   2.04915   2.05666
 Alpha virt. eigenvalues --    2.07393   2.07793   2.08881   2.09981   2.11219
 Alpha virt. eigenvalues --    2.13410   2.13919   2.16514   2.17351   2.18001
 Alpha virt. eigenvalues --    2.19565   2.20513   2.21284   2.23427   2.24628
 Alpha virt. eigenvalues --    2.26006   2.27967   2.30125   2.30466   2.35223
 Alpha virt. eigenvalues --    2.35668   2.37836   2.38404   2.38795   2.41672
 Alpha virt. eigenvalues --    2.42211   2.42871   2.44081   2.45284   2.46499
 Alpha virt. eigenvalues --    2.46880   2.48008   2.48408   2.50297   2.50711
 Alpha virt. eigenvalues --    2.51295   2.51986   2.54835   2.55210   2.55577
 Alpha virt. eigenvalues --    2.57183   2.57632   2.58224   2.58711   2.59838
 Alpha virt. eigenvalues --    2.60383   2.61818   2.63125   2.64392   2.65097
 Alpha virt. eigenvalues --    2.65469   2.66888   2.67221   2.67955   2.68415
 Alpha virt. eigenvalues --    2.69293   2.69941   2.71488   2.72186   2.72899
 Alpha virt. eigenvalues --    2.73830   2.74273   2.75889   2.76595   2.77454
 Alpha virt. eigenvalues --    2.80521   2.81517   2.84191   2.85122   2.86707
 Alpha virt. eigenvalues --    2.87504   2.88524   2.88639   2.89892   2.91916
 Alpha virt. eigenvalues --    2.93667   2.94295   2.96096   2.97911   2.98319
 Alpha virt. eigenvalues --    2.98681   3.00428   3.03500   3.04760   3.05720
 Alpha virt. eigenvalues --    3.06826   3.09855   3.10756   3.11659   3.13991
 Alpha virt. eigenvalues --    3.18926   3.20458   3.21549   3.23069   3.25872
 Alpha virt. eigenvalues --    3.26426   3.38184   3.39253   3.42131   3.42691
 Alpha virt. eigenvalues --    3.45862   3.46602   3.51980   3.52456   3.56214
 Alpha virt. eigenvalues --    3.56339   3.57081   3.57434   3.64732   3.65033
 Alpha virt. eigenvalues --    3.68252   3.68824   3.73444   3.74728   3.77190
 Alpha virt. eigenvalues --    3.77643   4.01510   4.11113   4.23571   4.51547
 Alpha virt. eigenvalues --    4.54021   4.58374   4.59629   4.61471   4.62753
 Alpha virt. eigenvalues --    4.63036   4.64291   4.66079   4.73898   4.74187
 Alpha virt. eigenvalues --    4.88490   4.94519   4.98118   4.98713   5.02995
 Alpha virt. eigenvalues --    5.04603  41.33444
  Beta  occ. eigenvalues -- -325.42117-102.75107 -39.79432 -34.85204 -34.84757
  Beta  occ. eigenvalues --  -34.84360 -19.80421 -19.79317 -19.75518 -19.74067
  Beta  occ. eigenvalues --  -14.88329 -14.87959 -10.79849 -10.78612 -10.67918
  Beta  occ. eigenvalues --  -10.67425 -10.64292 -10.63992 -10.62001 -10.61782
  Beta  occ. eigenvalues --  -10.60791 -10.60588  -9.82867  -7.47774  -7.47654
  Beta  occ. eigenvalues --   -7.47631  -4.73995  -3.16175  -3.15416  -3.14663
  Beta  occ. eigenvalues --   -1.31816  -1.30503  -1.22553  -1.21297  -1.11605
  Beta  occ. eigenvalues --   -1.11167  -0.91403  -0.91096  -0.89363  -0.88908
  Beta  occ. eigenvalues --   -0.86414  -0.78979  -0.78122  -0.75895  -0.74963
  Beta  occ. eigenvalues --   -0.71285  -0.70888  -0.67747  -0.67466  -0.62220
  Beta  occ. eigenvalues --   -0.61375  -0.60301  -0.59746  -0.58712  -0.57520
  Beta  occ. eigenvalues --   -0.56402  -0.55961  -0.55658  -0.55069  -0.53984
  Beta  occ. eigenvalues --   -0.53311  -0.52809  -0.51498  -0.51052  -0.50770
  Beta  occ. eigenvalues --   -0.49164  -0.47703  -0.46782  -0.46311  -0.45634
  Beta  occ. eigenvalues --   -0.45337  -0.44988  -0.44047  -0.43741  -0.43225
  Beta  occ. eigenvalues --   -0.42440  -0.41259  -0.40950  -0.40886  -0.39735
  Beta  occ. eigenvalues --   -0.38993  -0.37731  -0.34364  -0.34063
  Beta virt. eigenvalues --   -0.04423  -0.00574   0.00287   0.00945   0.01792
  Beta virt. eigenvalues --    0.01983   0.02089   0.02992   0.03109   0.03293
  Beta virt. eigenvalues --    0.04602   0.05205   0.05447   0.05470   0.05705
  Beta virt. eigenvalues --    0.05854   0.06102   0.06748   0.07745   0.07996
  Beta virt. eigenvalues --    0.08353   0.08730   0.09212   0.09759   0.09843
  Beta virt. eigenvalues --    0.10425   0.10781   0.11002   0.11374   0.11696
  Beta virt. eigenvalues --    0.12464   0.12666   0.13032   0.13466   0.13754
  Beta virt. eigenvalues --    0.13817   0.14047   0.14644   0.14807   0.15459
  Beta virt. eigenvalues --    0.16012   0.16137   0.16275   0.16915   0.17039
  Beta virt. eigenvalues --    0.17177   0.17387   0.17736   0.18015   0.18108
  Beta virt. eigenvalues --    0.18383   0.18517   0.18740   0.18997   0.19351
  Beta virt. eigenvalues --    0.19535   0.19719   0.19860   0.20146   0.20418
  Beta virt. eigenvalues --    0.20867   0.21196   0.21368   0.21706   0.21981
  Beta virt. eigenvalues --    0.22461   0.22860   0.23261   0.23466   0.23755
  Beta virt. eigenvalues --    0.24273   0.24722   0.25448   0.26009   0.26374
  Beta virt. eigenvalues --    0.26532   0.27034   0.27819   0.28068   0.28618
  Beta virt. eigenvalues --    0.29114   0.29687   0.30093   0.30434   0.30944
  Beta virt. eigenvalues --    0.31449   0.31597   0.32396   0.32521   0.33059
  Beta virt. eigenvalues --    0.33524   0.33808   0.34071   0.34611   0.34918
  Beta virt. eigenvalues --    0.35267   0.35585   0.36052   0.36589   0.37148
  Beta virt. eigenvalues --    0.37836   0.38101   0.38323   0.38837   0.39491
  Beta virt. eigenvalues --    0.39829   0.40889   0.40976   0.41586   0.42371
  Beta virt. eigenvalues --    0.42719   0.43501   0.44059   0.44474   0.44821
  Beta virt. eigenvalues --    0.45537   0.45919   0.46158   0.46736   0.47291
  Beta virt. eigenvalues --    0.48022   0.48099   0.48407   0.49938   0.50308
  Beta virt. eigenvalues --    0.51351   0.51637   0.52063   0.54683   0.55112
  Beta virt. eigenvalues --    0.56384   0.58511   0.60876   0.61535   0.62140
  Beta virt. eigenvalues --    0.64254   0.67183   0.70128   0.73486   0.74151
  Beta virt. eigenvalues --    0.76622   0.77014   0.77787   0.78237   0.78672
  Beta virt. eigenvalues --    0.79911   0.80596   0.81026   0.81209   0.81946
  Beta virt. eigenvalues --    0.82351   0.83230   0.83421   0.84195   0.84909
  Beta virt. eigenvalues --    0.85247   0.85654   0.86834   0.87605   0.87732
  Beta virt. eigenvalues --    0.88941   0.91020   0.93183   0.94066   0.95866
  Beta virt. eigenvalues --    0.97037   0.98319   0.99561   1.00256   1.01265
  Beta virt. eigenvalues --    1.02963   1.04189   1.05267   1.07079   1.08002
  Beta virt. eigenvalues --    1.08697   1.09245   1.10735   1.11525   1.11885
  Beta virt. eigenvalues --    1.12307   1.12583   1.13061   1.13992   1.15045
  Beta virt. eigenvalues --    1.16161   1.16416   1.18444   1.19137   1.21583
  Beta virt. eigenvalues --    1.22043   1.22643   1.23035   1.23876   1.24889
  Beta virt. eigenvalues --    1.25231   1.26785   1.27795   1.29378   1.30033
  Beta virt. eigenvalues --    1.31019   1.31616   1.33122   1.33848   1.36986
  Beta virt. eigenvalues --    1.37056   1.37479   1.39769   1.39959   1.42455
  Beta virt. eigenvalues --    1.42943   1.44509   1.45147   1.47282   1.47790
  Beta virt. eigenvalues --    1.47993   1.48556   1.49616   1.51183   1.52573
  Beta virt. eigenvalues --    1.53009   1.53677   1.56656   1.57811   1.61419
  Beta virt. eigenvalues --    1.62421   1.64346   1.64760   1.65417   1.65953
  Beta virt. eigenvalues --    1.70254   1.71538   1.73758   1.74700   1.75063
  Beta virt. eigenvalues --    1.76297   1.77902   1.79966   1.80749   1.81737
  Beta virt. eigenvalues --    1.82984   1.84251   1.85014   1.86327   1.87999
  Beta virt. eigenvalues --    1.89044   1.91381   1.91924   1.94225   1.95313
  Beta virt. eigenvalues --    1.95557   1.96615   1.97940   1.99185   2.00777
  Beta virt. eigenvalues --    2.02341   2.02813   2.02974   2.04555   2.05139
  Beta virt. eigenvalues --    2.05765   2.07469   2.07983   2.09033   2.10067
  Beta virt. eigenvalues --    2.11422   2.13599   2.14047   2.16574   2.17386
  Beta virt. eigenvalues --    2.18058   2.19630   2.20638   2.21349   2.23520
  Beta virt. eigenvalues --    2.24678   2.26092   2.28329   2.30254   2.30580
  Beta virt. eigenvalues --    2.35396   2.36037   2.37931   2.38480   2.39011
  Beta virt. eigenvalues --    2.41814   2.42431   2.43042   2.44637   2.45430
  Beta virt. eigenvalues --    2.46826   2.47050   2.48242   2.48490   2.50734
  Beta virt. eigenvalues --    2.50879   2.52060   2.52550   2.55006   2.55533
  Beta virt. eigenvalues --    2.55666   2.57390   2.57817   2.58454   2.58930
  Beta virt. eigenvalues --    2.59960   2.60715   2.62083   2.63340   2.64674
  Beta virt. eigenvalues --    2.65322   2.65587   2.66980   2.67274   2.68037
  Beta virt. eigenvalues --    2.68756   2.69480   2.70322   2.71857   2.72292
  Beta virt. eigenvalues --    2.73423   2.74219   2.75040   2.76378   2.76850
  Beta virt. eigenvalues --    2.77730   2.80634   2.81585   2.84358   2.85598
  Beta virt. eigenvalues --    2.87276   2.87968   2.88733   2.88823   2.90149
  Beta virt. eigenvalues --    2.91967   2.93946   2.94856   2.96621   2.97979
  Beta virt. eigenvalues --    2.98440   2.98950   3.00695   3.03611   3.04861
  Beta virt. eigenvalues --    3.05825   3.07053   3.10147   3.11115   3.12161
  Beta virt. eigenvalues --    3.14889   3.19375   3.20693   3.21666   3.23238
  Beta virt. eigenvalues --    3.26046   3.26540   3.38246   3.39305   3.42140
  Beta virt. eigenvalues --    3.42704   3.45872   3.46612   3.52006   3.52477
  Beta virt. eigenvalues --    3.56243   3.56356   3.57092   3.57452   3.64739
  Beta virt. eigenvalues --    3.65041   3.68270   3.68835   3.73613   3.74828
  Beta virt. eigenvalues --    3.77206   3.77660   4.02112   4.12667   4.25179
  Beta virt. eigenvalues --    4.51588   4.54139   4.58531   4.59751   4.61499
  Beta virt. eigenvalues --    4.62813   4.63099   4.64318   4.66140   4.73949
  Beta virt. eigenvalues --    4.74233   4.88551   4.94577   4.98189   4.98774
  Beta virt. eigenvalues --    5.03007   5.04653  41.35290
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.393119   0.226754  -0.013783   0.396034   0.388851   0.543463
     2  C    0.226754   5.533904   0.108646  -0.028414  -0.050603  -0.664199
     3  C   -0.013783   0.108646   6.858164  -0.008204  -0.051535  -1.527728
     4  H    0.396034  -0.028414  -0.008204   0.525202  -0.035421  -0.016306
     5  H    0.388851  -0.050603  -0.051535  -0.035421   0.530563  -0.000758
     6  C    0.543463  -0.664199  -1.527728  -0.016306  -0.000758  10.617954
     7  H   -0.004836   0.003996   0.424334  -0.013629   0.007645  -0.113658
     8  H   -0.061052   0.014562   0.421507   0.010370  -0.014589  -0.052670
     9  N   -0.357138   0.308849   0.260932   0.019749   0.023199  -1.729208
    10  H   -0.009991   0.371425  -0.000489   0.012804  -0.021013   0.069534
    11  H   -0.086365   0.412929   0.047671  -0.018834   0.018796  -0.130018
    12  H   -0.043295  -0.015723   0.074616  -0.001306   0.011991  -0.312484
    13  C   -0.132750   0.173129   0.094392   0.001079   0.007772  -1.941995
    14  H    0.010288  -0.048668  -0.024997   0.002318   0.000665   0.522060
    15  O   -0.004303   0.008626  -0.013589   0.000128  -0.000278  -0.100187
    16  O    0.009284  -0.012143  -0.007871   0.000022   0.000678   0.039318
    17  H    0.004765   0.004507  -0.040381   0.000378  -0.000108   0.040143
    18  C    0.000114  -0.006554  -0.005991  -0.000133   0.000137  -0.017748
    19  C    0.000667  -0.001781  -0.000579  -0.000006  -0.000002   0.008851
    20  C    0.000486  -0.000013  -0.003108  -0.000054   0.000052  -0.028995
    21  H    0.000020   0.000058  -0.000102   0.000001   0.000001  -0.000618
    22  H   -0.000014  -0.000038   0.000057   0.000000  -0.000001   0.000809
    23  C    0.013021  -0.038258  -0.003325  -0.001032   0.001008   0.025917
    24  H   -0.000051  -0.000176   0.000371   0.000001   0.000000   0.000489
    25  H    0.000051  -0.000070  -0.000233   0.000000   0.000001  -0.001289
    26  C   -0.004024   0.037546  -0.019356   0.001750  -0.000728   0.010287
    27  N    0.001136  -0.001757  -0.022649  -0.000001   0.000094  -0.051714
    28  H   -0.000228   0.000122   0.000111   0.000006   0.000025  -0.008072
    29  H    0.000189  -0.000962  -0.000289  -0.000001   0.000008   0.004846
    30  H    0.000141  -0.001969   0.001724  -0.000053   0.000089   0.005117
    31  H   -0.001270   0.002839   0.001883   0.000040  -0.000030  -0.017952
    32  O    0.004366  -0.010720  -0.004126   0.000057   0.000103   0.052676
    33  O    0.000704  -0.000754  -0.002413   0.000001   0.000001  -0.008390
    34  H   -0.000060   0.000549   0.000016   0.000006  -0.000003   0.000937
    35  Cu   0.092792  -0.277939  -0.252216  -0.013926   0.009712   0.737752
    36  Cl   0.003190   0.014008   0.021984  -0.000328   0.000671  -0.006136
               7          8          9         10         11         12
     1  C   -0.004836  -0.061052  -0.357138  -0.009991  -0.086365  -0.043295
     2  C    0.003996   0.014562   0.308849   0.371425   0.412929  -0.015723
     3  C    0.424334   0.421507   0.260932  -0.000489   0.047671   0.074616
     4  H   -0.013629   0.010370   0.019749   0.012804  -0.018834  -0.001306
     5  H    0.007645  -0.014589   0.023199  -0.021013   0.018796   0.011991
     6  C   -0.113658  -0.052670  -1.729208   0.069534  -0.130018  -0.312484
     7  H    0.526215  -0.045550   0.029323  -0.004400   0.006231   0.004709
     8  H   -0.045550   0.534178   0.010324   0.006414  -0.003856  -0.005272
     9  N    0.029323   0.010324   8.384618  -0.052818   0.029470   0.467732
    10  H   -0.004400   0.006414  -0.052818   0.530775  -0.053042  -0.021622
    11  H    0.006231  -0.003856   0.029470  -0.053042   0.550944   0.021376
    12  H    0.004709  -0.005272   0.467732  -0.021622   0.021376   0.338255
    13  C    0.037656  -0.028840   0.737329  -0.013381   0.034571   0.083126
    14  H   -0.024065   0.013246  -0.104549   0.003891  -0.008519  -0.007260
    15  O   -0.003209   0.003649  -0.019995   0.000693   0.000762  -0.009732
    16  O    0.001335   0.000418  -0.006642  -0.000122   0.000332  -0.000185
    17  H   -0.007227  -0.003435   0.002578   0.000578  -0.000641  -0.000058
    18  C    0.000007   0.000167  -0.033063   0.000594   0.000609  -0.002474
    19  C    0.000035  -0.000014  -0.009368   0.000231  -0.000316  -0.000951
    20  C   -0.000005   0.000090  -0.008843  -0.000132   0.001019  -0.000558
    21  H    0.000004  -0.000004   0.000355   0.000000  -0.000012   0.000058
    22  H   -0.000001   0.000003  -0.000337   0.000018   0.000003  -0.000099
    23  C    0.000192  -0.000804  -0.003137  -0.006515   0.008634   0.010564
    24  H    0.000014  -0.000008   0.001109  -0.000052   0.000072   0.000268
    25  H    0.000000   0.000007  -0.000864   0.000044  -0.000050  -0.000114
    26  C   -0.000556   0.000369   0.027460   0.006081  -0.013037  -0.011061
    27  N   -0.000455   0.001968  -0.069435   0.006190  -0.002738  -0.016692
    28  H    0.000017  -0.000026   0.003620  -0.000089   0.000159   0.001111
    29  H   -0.000025  -0.000004  -0.000499  -0.000054   0.000046   0.000608
    30  H    0.000036  -0.000135   0.010071  -0.001259   0.001569   0.002587
    31  H   -0.000070  -0.000172  -0.000649   0.000399  -0.000274  -0.000012
    32  O   -0.000166  -0.000305  -0.005235   0.000174  -0.001465   0.001758
    33  O   -0.000038  -0.000008  -0.001635   0.000019  -0.000381   0.000034
    34  H   -0.000034  -0.000003   0.000844   0.000018   0.000016  -0.000070
    35  Cu  -0.005459   0.005268  -0.522867   0.003181  -0.006475  -0.008286
    36  Cl   0.000661  -0.001202   0.028933  -0.011049   0.000526   0.006118
              13         14         15         16         17         18
     1  C   -0.132750   0.010288  -0.004303   0.009284   0.004765   0.000114
     2  C    0.173129  -0.048668   0.008626  -0.012143   0.004507  -0.006554
     3  C    0.094392  -0.024997  -0.013589  -0.007871  -0.040381  -0.005991
     4  H    0.001079   0.002318   0.000128   0.000022   0.000378  -0.000133
     5  H    0.007772   0.000665  -0.000278   0.000678  -0.000108   0.000137
     6  C   -1.941995   0.522060  -0.100187   0.039318   0.040143  -0.017748
     7  H    0.037656  -0.024065  -0.003209   0.001335  -0.007227   0.000007
     8  H   -0.028840   0.013246   0.003649   0.000418  -0.003435   0.000167
     9  N    0.737329  -0.104549  -0.019995  -0.006642   0.002578  -0.033063
    10  H   -0.013381   0.003891   0.000693  -0.000122   0.000578   0.000594
    11  H    0.034571  -0.008519   0.000762   0.000332  -0.000641   0.000609
    12  H    0.083126  -0.007260  -0.009732  -0.000185  -0.000058  -0.002474
    13  C    6.697484  -0.183362   0.340684   0.225120  -0.011829   0.029426
    14  H   -0.183362   0.521879   0.011794  -0.001039  -0.002776   0.000294
    15  O    0.340684   0.011794   8.049410  -0.068749   0.009926  -0.019533
    16  O    0.225120  -0.001039  -0.068749   8.019362   0.213441  -0.000473
    17  H   -0.011829  -0.002776   0.009926   0.213441   0.341799   0.000115
    18  C    0.029426   0.000294  -0.019533  -0.000473   0.000115   5.494685
    19  C   -0.004730   0.000206   0.000741   0.000169   0.000013   0.299051
    20  C    0.017087  -0.000855  -0.007983  -0.000521  -0.000143   0.100284
    21  H    0.000513  -0.000146   0.000400   0.000015   0.000002  -0.060112
    22  H   -0.000789   0.000111  -0.000191   0.000005  -0.000001  -0.048496
    23  C    0.021967  -0.004518   0.057917   0.000190  -0.000866  -0.485821
    24  H   -0.000622  -0.000127  -0.000138   0.000058  -0.000047  -0.015444
    25  H    0.000957  -0.000111  -0.000378  -0.000031  -0.000010   0.007934
    26  C   -0.049285   0.001684  -0.025164   0.001372   0.002330   0.158341
    27  N    0.063084   0.001438  -0.033461  -0.001774   0.000967   0.224499
    28  H    0.006275  -0.000549   0.002243   0.000026   0.000005   0.410798
    29  H   -0.002383   0.000501  -0.001871   0.000083   0.000007   0.367857
    30  H   -0.000377  -0.000117   0.004161   0.000183  -0.000005  -0.065225
    31  H    0.004842  -0.000210   0.008418  -0.002472   0.001144  -0.031874
    32  O   -0.027023   0.002557  -0.015882  -0.000721   0.000764   0.011805
    33  O    0.005873  -0.002230   0.000410  -0.000008   0.000092  -0.006877
    34  H   -0.000707   0.000720   0.000299   0.000039   0.000050   0.003089
    35  Cu  -0.615496   0.078992   0.226767  -0.009504  -0.011441  -0.187843
    36  Cl  -0.055399  -0.001892   0.004235  -0.000444  -0.000539   0.001955
              19         20         21         22         23         24
     1  C    0.000667   0.000486   0.000020  -0.000014   0.013021  -0.000051
     2  C   -0.001781  -0.000013   0.000058  -0.000038  -0.038258  -0.000176
     3  C   -0.000579  -0.003108  -0.000102   0.000057  -0.003325   0.000371
     4  H   -0.000006  -0.000054   0.000001   0.000000  -0.001032   0.000001
     5  H   -0.000002   0.000052   0.000001  -0.000001   0.001008   0.000000
     6  C    0.008851  -0.028995  -0.000618   0.000809   0.025917   0.000489
     7  H    0.000035  -0.000005   0.000004  -0.000001   0.000192   0.000014
     8  H   -0.000014   0.000090  -0.000004   0.000003  -0.000804  -0.000008
     9  N   -0.009368  -0.008843   0.000355  -0.000337  -0.003137   0.001109
    10  H    0.000231  -0.000132   0.000000   0.000018  -0.006515  -0.000052
    11  H   -0.000316   0.001019  -0.000012   0.000003   0.008634   0.000072
    12  H   -0.000951  -0.000558   0.000058  -0.000099   0.010564   0.000268
    13  C   -0.004730   0.017087   0.000513  -0.000789   0.021967  -0.000622
    14  H    0.000206  -0.000855  -0.000146   0.000111  -0.004518  -0.000127
    15  O    0.000741  -0.007983   0.000400  -0.000191   0.057917  -0.000138
    16  O    0.000169  -0.000521   0.000015   0.000005   0.000190   0.000058
    17  H    0.000013  -0.000143   0.000002  -0.000001  -0.000866  -0.000047
    18  C    0.299051   0.100284  -0.060112  -0.048496  -0.485821  -0.015444
    19  C    5.333659   0.071802   0.400181   0.419722   0.252576  -0.033896
    20  C    0.071802   6.485046  -0.056993  -0.020525  -1.011868   0.368929
    21  H    0.400181  -0.056993   0.537692  -0.037084   0.005377  -0.013350
    22  H    0.419722  -0.020525  -0.037084   0.523261  -0.011021   0.009454
    23  C    0.252576  -1.011868   0.005377  -0.011021  10.297455   0.009681
    24  H   -0.033896   0.368929  -0.013350   0.009454   0.009681   0.532370
    25  H   -0.002344   0.407317   0.006667  -0.013753  -0.094169  -0.047836
    26  C   -0.107637   0.156695   0.003262   0.007234  -2.127535  -0.040116
    27  N   -0.224798   0.159537   0.028505   0.016313  -1.583439  -0.001922
    28  H   -0.074022   0.034657   0.019351  -0.020120  -0.091519  -0.003920
    29  H   -0.009642   0.008856  -0.021454   0.011754   0.072632   0.005456
    30  H    0.016158  -0.056769   0.001877   0.001385   0.549913   0.014262
    31  H   -0.020154   0.014702   0.011746  -0.000596  -0.301486  -0.002411
    32  O   -0.004617  -0.000738  -0.000506   0.000097  -0.142224   0.004468
    33  O    0.007272  -0.012127   0.000480  -0.000139   0.044656   0.000606
    34  H    0.008802  -0.005018  -0.000131   0.000441   0.001994  -0.004564
    35  Cu  -0.041780  -0.267728   0.001559  -0.008099   0.574121   0.017739
    36  Cl   0.001723   0.031391  -0.000112   0.002278  -0.130002  -0.000456
              25         26         27         28         29         30
     1  C    0.000051  -0.004024   0.001136  -0.000228   0.000189   0.000141
     2  C   -0.000070   0.037546  -0.001757   0.000122  -0.000962  -0.001969
     3  C   -0.000233  -0.019356  -0.022649   0.000111  -0.000289   0.001724
     4  H    0.000000   0.001750  -0.000001   0.000006  -0.000001  -0.000053
     5  H    0.000001  -0.000728   0.000094   0.000025   0.000008   0.000089
     6  C   -0.001289   0.010287  -0.051714  -0.008072   0.004846   0.005117
     7  H    0.000000  -0.000556  -0.000455   0.000017  -0.000025   0.000036
     8  H    0.000007   0.000369   0.001968  -0.000026  -0.000004  -0.000135
     9  N   -0.000864   0.027460  -0.069435   0.003620  -0.000499   0.010071
    10  H    0.000044   0.006081   0.006190  -0.000089  -0.000054  -0.001259
    11  H   -0.000050  -0.013037  -0.002738   0.000159   0.000046   0.001569
    12  H   -0.000114  -0.011061  -0.016692   0.001111   0.000608   0.002587
    13  C    0.000957  -0.049285   0.063084   0.006275  -0.002383  -0.000377
    14  H   -0.000111   0.001684   0.001438  -0.000549   0.000501  -0.000117
    15  O   -0.000378  -0.025164  -0.033461   0.002243  -0.001871   0.004161
    16  O   -0.000031   0.001372  -0.001774   0.000026   0.000083   0.000183
    17  H   -0.000010   0.002330   0.000967   0.000005   0.000007  -0.000005
    18  C    0.007934   0.158341   0.224499   0.410798   0.367857  -0.065225
    19  C   -0.002344  -0.107637  -0.224798  -0.074022  -0.009642   0.016158
    20  C    0.407317   0.156695   0.159537   0.034657   0.008856  -0.056769
    21  H    0.006667   0.003262   0.028505   0.019351  -0.021454   0.001877
    22  H   -0.013753   0.007234   0.016313  -0.020120   0.011754   0.001385
    23  C   -0.094169  -2.127535  -1.583439  -0.091519   0.072632   0.549913
    24  H   -0.047836  -0.040116  -0.001922  -0.003920   0.005456   0.014262
    25  H    0.541285   0.043841   0.033520   0.004871  -0.003813  -0.029051
    26  C    0.043841   6.628313   0.737797   0.014601  -0.022432  -0.191320
    27  N    0.033520   0.737797   8.375539   0.019485  -0.052494  -0.120599
    28  H    0.004871   0.014601   0.019485   0.541875  -0.050679  -0.001160
    29  H   -0.003813  -0.022432  -0.052494  -0.050679   0.534298   0.004543
    30  H   -0.029051  -0.191320  -0.120599  -0.001160   0.004543   0.528037
    31  H    0.000709   0.103167   0.443307   0.016888  -0.016813  -0.001866
    32  O   -0.004492   0.375472  -0.006294   0.001269   0.000969   0.016695
    33  O    0.002534   0.193567  -0.000579  -0.000015   0.000353  -0.003355
    34  H   -0.006297  -0.005345   0.005380  -0.000265   0.000207  -0.004347
    35  Cu  -0.016591  -0.371807  -0.590130  -0.013087   0.000413   0.091377
    36  Cl   0.001734   0.048979   0.050926   0.003941  -0.006096  -0.017262
              31         32         33         34         35         36
     1  C   -0.001270   0.004366   0.000704  -0.000060   0.092792   0.003190
     2  C    0.002839  -0.010720  -0.000754   0.000549  -0.277939   0.014008
     3  C    0.001883  -0.004126  -0.002413   0.000016  -0.252216   0.021984
     4  H    0.000040   0.000057   0.000001   0.000006  -0.013926  -0.000328
     5  H   -0.000030   0.000103   0.000001  -0.000003   0.009712   0.000671
     6  C   -0.017952   0.052676  -0.008390   0.000937   0.737752  -0.006136
     7  H   -0.000070  -0.000166  -0.000038  -0.000034  -0.005459   0.000661
     8  H   -0.000172  -0.000305  -0.000008  -0.000003   0.005268  -0.001202
     9  N   -0.000649  -0.005235  -0.001635   0.000844  -0.522867   0.028933
    10  H    0.000399   0.000174   0.000019   0.000018   0.003181  -0.011049
    11  H   -0.000274  -0.001465  -0.000381   0.000016  -0.006475   0.000526
    12  H   -0.000012   0.001758   0.000034  -0.000070  -0.008286   0.006118
    13  C    0.004842  -0.027023   0.005873  -0.000707  -0.615496  -0.055399
    14  H   -0.000210   0.002557  -0.002230   0.000720   0.078992  -0.001892
    15  O    0.008418  -0.015882   0.000410   0.000299   0.226767   0.004235
    16  O   -0.002472  -0.000721  -0.000008   0.000039  -0.009504  -0.000444
    17  H    0.001144   0.000764   0.000092   0.000050  -0.011441  -0.000539
    18  C   -0.031874   0.011805  -0.006877   0.003089  -0.187843   0.001955
    19  C   -0.020154  -0.004617   0.007272   0.008802  -0.041780   0.001723
    20  C    0.014702  -0.000738  -0.012127  -0.005018  -0.267728   0.031391
    21  H    0.011746  -0.000506   0.000480  -0.000131   0.001559  -0.000112
    22  H   -0.000596   0.000097  -0.000139   0.000441  -0.008099   0.002278
    23  C   -0.301486  -0.142224   0.044656   0.001994   0.574121  -0.130002
    24  H   -0.002411   0.004468   0.000606  -0.004564   0.017739  -0.000456
    25  H    0.000709  -0.004492   0.002534  -0.006297  -0.016591   0.001734
    26  C    0.103167   0.375472   0.193567  -0.005345  -0.371807   0.048979
    27  N    0.443307  -0.006294  -0.000579   0.005380  -0.590130   0.050926
    28  H    0.016888   0.001269  -0.000015  -0.000265  -0.013087   0.003941
    29  H   -0.016813   0.000969   0.000353   0.000207   0.000413  -0.006096
    30  H   -0.001866   0.016695  -0.003355  -0.004347   0.091377  -0.017262
    31  H    0.356111  -0.002187  -0.002214   0.001700   0.013876   0.008399
    32  O   -0.002187   8.233638  -0.081765   0.012033   0.095176  -0.022796
    33  O   -0.002214  -0.081765   8.071483   0.202932  -0.012509  -0.000571
    34  H    0.001700   0.012033   0.202932   0.353645  -0.009111  -0.000236
    35  Cu   0.013876   0.095176  -0.012509  -0.009111  30.231800  -0.004052
    36  Cl   0.008399  -0.022796  -0.000571  -0.000236  -0.004052  17.517165
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.001048   0.007035   0.009892   0.000377  -0.000798  -0.009306
     2  C    0.007035  -0.007261  -0.014885  -0.000582  -0.000492   0.023428
     3  C    0.009892  -0.014885  -0.040825  -0.001727   0.001815   0.063315
     4  H    0.000377  -0.000582  -0.001727   0.000187   0.000069   0.002046
     5  H   -0.000798  -0.000492   0.001815   0.000069   0.000233  -0.002023
     6  C   -0.009306   0.023428   0.063315   0.002046  -0.002023  -0.132911
     7  H    0.000250  -0.001161  -0.001209  -0.000186   0.000220   0.001982
     8  H    0.000481  -0.000203  -0.001676  -0.000058   0.000000   0.001133
     9  N    0.000930  -0.017789  -0.029186  -0.000269   0.001019   0.063769
    10  H    0.000028   0.000671   0.001400   0.000088  -0.000010  -0.003303
    11  H    0.000292  -0.002229  -0.001208  -0.000166   0.000229   0.001716
    12  H   -0.000217  -0.001300  -0.000987  -0.000043   0.000109   0.004763
    13  C    0.002161  -0.004258  -0.017434  -0.000115   0.000045   0.058675
    14  H   -0.001562   0.001036   0.007336   0.000200  -0.000004  -0.016092
    15  O   -0.000437  -0.000243   0.005699  -0.000075   0.000099  -0.021090
    16  O   -0.000081  -0.000538   0.001714  -0.000059   0.000065  -0.007616
    17  H   -0.000060   0.000299   0.000262   0.000056  -0.000050   0.000747
    18  C   -0.000075   0.000197   0.000201  -0.000002   0.000002   0.000562
    19  C   -0.000030   0.000081  -0.000023   0.000003  -0.000003  -0.000143
    20  C   -0.000007  -0.000280  -0.000228  -0.000023   0.000012   0.001733
    21  H   -0.000001   0.000002   0.000011   0.000000   0.000000  -0.000011
    22  H    0.000000  -0.000002  -0.000007   0.000000   0.000000  -0.000013
    23  C   -0.000436   0.001549  -0.000221   0.000116  -0.000084   0.000566
    24  H    0.000004  -0.000015  -0.000056   0.000000   0.000000   0.000050
    25  H   -0.000002   0.000012   0.000017   0.000000   0.000000  -0.000009
    26  C    0.000783  -0.001636  -0.002250  -0.000084   0.000051   0.000970
    27  N    0.000207  -0.000982  -0.002445  -0.000020   0.000008   0.003538
    28  H    0.000013  -0.000108  -0.000026  -0.000004   0.000005   0.000236
    29  H   -0.000006   0.000029   0.000001   0.000002  -0.000003   0.000019
    30  H    0.000008  -0.000029   0.000026   0.000006  -0.000004  -0.000227
    31  H   -0.000036  -0.000064   0.000391  -0.000012   0.000012  -0.000771
    32  O   -0.000484   0.000729   0.002612   0.000014  -0.000013  -0.002339
    33  O   -0.000023   0.000046   0.000117   0.000000  -0.000001   0.000024
    34  H    0.000001  -0.000004  -0.000034   0.000002  -0.000001   0.000044
    35  Cu  -0.006826   0.013555   0.022113   0.000375  -0.000313  -0.033826
    36  Cl   0.000540  -0.000525  -0.000504  -0.000103   0.000086  -0.001114
               7          8          9         10         11         12
     1  C    0.000250   0.000481   0.000930   0.000028   0.000292  -0.000217
     2  C   -0.001161  -0.000203  -0.017789   0.000671  -0.002229  -0.001300
     3  C   -0.001209  -0.001676  -0.029186   0.001400  -0.001208  -0.000987
     4  H   -0.000186  -0.000058  -0.000269   0.000088  -0.000166  -0.000043
     5  H    0.000220   0.000000   0.001019  -0.000010   0.000229   0.000109
     6  C    0.001982   0.001133   0.063769  -0.003303   0.001716   0.004763
     7  H    0.000947  -0.000133  -0.000084   0.000028   0.000068   0.000064
     8  H   -0.000133  -0.000374  -0.000156  -0.000043  -0.000092   0.000062
     9  N   -0.000084  -0.000156   0.102493   0.002038  -0.003131  -0.007603
    10  H    0.000028  -0.000043   0.002038  -0.000434   0.000113   0.000447
    11  H    0.000068  -0.000092  -0.003131   0.000113   0.001564   0.000139
    12  H    0.000064   0.000062  -0.007603   0.000447   0.000139  -0.002951
    13  C   -0.001618   0.001038  -0.020477   0.000846  -0.000551  -0.002378
    14  H    0.000741  -0.000092   0.005041  -0.000279   0.000669   0.000625
    15  O    0.000247  -0.000335  -0.006808  -0.000320   0.000537   0.002556
    16  O    0.000281  -0.000271   0.001322  -0.000027   0.000085   0.000498
    17  H   -0.000145   0.000158   0.000092  -0.000006  -0.000017  -0.000071
    18  C   -0.000007   0.000001  -0.000130  -0.000040   0.000063   0.000247
    19  C   -0.000001   0.000006   0.000379   0.000020  -0.000041  -0.000112
    20  C   -0.000011  -0.000009  -0.003589   0.000031   0.000078   0.000197
    21  H    0.000000   0.000000  -0.000030  -0.000001   0.000003   0.000011
    22  H    0.000000   0.000000   0.000036   0.000000  -0.000005  -0.000007
    23  C   -0.000043   0.000121   0.007897   0.000411  -0.000755  -0.001219
    24  H   -0.000001   0.000000  -0.000025   0.000003  -0.000017  -0.000017
    25  H    0.000000   0.000000   0.000000  -0.000003   0.000014   0.000010
    26  C   -0.000057  -0.000084  -0.003454  -0.000228  -0.000238   0.000391
    27  N   -0.000048  -0.000027   0.001805   0.000061  -0.000452  -0.000594
    28  H   -0.000001  -0.000003  -0.001079   0.000010   0.000029   0.000096
    29  H    0.000000   0.000005   0.000375   0.000007  -0.000013  -0.000073
    30  H    0.000004   0.000001   0.000048   0.000025  -0.000022  -0.000032
    31  H    0.000017  -0.000022  -0.001079  -0.000027   0.000113   0.000260
    32  O    0.000048   0.000022  -0.002271   0.000000   0.000489   0.000255
    33  O    0.000003   0.000001   0.000029   0.000000   0.000048   0.000009
    34  H   -0.000002   0.000001  -0.000027   0.000005  -0.000029  -0.000010
    35  Cu   0.000445   0.000420   0.003381  -0.001093   0.003488   0.002436
    36  Cl   0.000010  -0.000098  -0.015654  -0.000123   0.000249   0.000900
              13         14         15         16         17         18
     1  C    0.002161  -0.001562  -0.000437  -0.000081  -0.000060  -0.000075
     2  C   -0.004258   0.001036  -0.000243  -0.000538   0.000299   0.000197
     3  C   -0.017434   0.007336   0.005699   0.001714   0.000262   0.000201
     4  H   -0.000115   0.000200  -0.000075  -0.000059   0.000056  -0.000002
     5  H    0.000045  -0.000004   0.000099   0.000065  -0.000050   0.000002
     6  C    0.058675  -0.016092  -0.021090  -0.007616   0.000747   0.000562
     7  H   -0.001618   0.000741   0.000247   0.000281  -0.000145  -0.000007
     8  H    0.001038  -0.000092  -0.000335  -0.000271   0.000158   0.000001
     9  N   -0.020477   0.005041  -0.006808   0.001322   0.000092  -0.000130
    10  H    0.000846  -0.000279  -0.000320  -0.000027  -0.000006  -0.000040
    11  H   -0.000551   0.000669   0.000537   0.000085  -0.000017   0.000063
    12  H   -0.002378   0.000625   0.002556   0.000498  -0.000071   0.000247
    13  C   -0.037957   0.006169   0.004140   0.000726   0.000100  -0.001341
    14  H    0.006169  -0.000255   0.000169   0.000401  -0.000271   0.000179
    15  O    0.004140   0.000169   0.066730   0.000647  -0.000173   0.000739
    16  O    0.000726   0.000401   0.000647   0.004495  -0.001071   0.000075
    17  H    0.000100  -0.000271  -0.000173  -0.001071   0.000804  -0.000010
    18  C   -0.001341   0.000179   0.000739   0.000075  -0.000010  -0.009553
    19  C    0.000449  -0.000102  -0.000726  -0.000037   0.000006   0.007168
    20  C   -0.001744   0.000791   0.002705   0.000123   0.000002  -0.009834
    21  H   -0.000033   0.000006   0.000068   0.000004  -0.000001  -0.000537
    22  H    0.000027  -0.000007  -0.000062  -0.000002   0.000000   0.000046
    23  C    0.003184  -0.001341  -0.007910  -0.000603   0.000076   0.019538
    24  H    0.000050   0.000006  -0.000123  -0.000011   0.000004   0.000432
    25  H   -0.000014   0.000002   0.000055   0.000002  -0.000001  -0.001010
    26  C    0.000204   0.000228  -0.000442   0.000047   0.000033  -0.005487
    27  N    0.000405   0.000289  -0.011628  -0.000141   0.000066  -0.012670
    28  H   -0.000236   0.000098   0.000691   0.000024  -0.000001  -0.002220
    29  H    0.000193  -0.000048  -0.000356  -0.000030   0.000005   0.000691
    30  H    0.000121  -0.000049  -0.000089  -0.000009  -0.000003   0.001386
    31  H   -0.000419   0.000206   0.002533   0.000272  -0.000050  -0.000620
    32  O    0.000212   0.000171   0.003916   0.000209  -0.000048  -0.000521
    33  O    0.000004   0.000002   0.000108   0.000004  -0.000002  -0.000339
    34  H    0.000007  -0.000003  -0.000046  -0.000003   0.000002   0.000114
    35  Cu   0.007797  -0.004069  -0.021072  -0.000881   0.000002   0.007491
    36  Cl  -0.000419   0.000386   0.004159   0.000093   0.000006  -0.000080
              19         20         21         22         23         24
     1  C   -0.000030  -0.000007  -0.000001   0.000000  -0.000436   0.000004
     2  C    0.000081  -0.000280   0.000002  -0.000002   0.001549  -0.000015
     3  C   -0.000023  -0.000228   0.000011  -0.000007  -0.000221  -0.000056
     4  H    0.000003  -0.000023   0.000000   0.000000   0.000116   0.000000
     5  H   -0.000003   0.000012   0.000000   0.000000  -0.000084   0.000000
     6  C   -0.000143   0.001733  -0.000011  -0.000013   0.000566   0.000050
     7  H   -0.000001  -0.000011   0.000000   0.000000  -0.000043  -0.000001
     8  H    0.000006  -0.000009   0.000000   0.000000   0.000121   0.000000
     9  N    0.000379  -0.003589  -0.000030   0.000036   0.007897  -0.000025
    10  H    0.000020   0.000031  -0.000001   0.000000   0.000411   0.000003
    11  H   -0.000041   0.000078   0.000003  -0.000005  -0.000755  -0.000017
    12  H   -0.000112   0.000197   0.000011  -0.000007  -0.001219  -0.000017
    13  C    0.000449  -0.001744  -0.000033   0.000027   0.003184   0.000050
    14  H   -0.000102   0.000791   0.000006  -0.000007  -0.001341   0.000006
    15  O   -0.000726   0.002705   0.000068  -0.000062  -0.007910  -0.000123
    16  O   -0.000037   0.000123   0.000004  -0.000002  -0.000603  -0.000011
    17  H    0.000006   0.000002  -0.000001   0.000000   0.000076   0.000004
    18  C    0.007168  -0.009834  -0.000537   0.000046   0.019538   0.000432
    19  C    0.002933  -0.000862  -0.000974  -0.000325   0.002773   0.000192
    20  C   -0.000862  -0.022421   0.001576  -0.000339   0.025502  -0.001827
    21  H   -0.000974   0.001576   0.000248   0.000026  -0.002541  -0.000141
    22  H   -0.000325  -0.000339   0.000026   0.000198   0.000962  -0.000042
    23  C    0.002773   0.025502  -0.002541   0.000962  -0.043752   0.003504
    24  H    0.000192  -0.001827  -0.000141  -0.000042   0.003504  -0.000144
    25  H   -0.000080   0.000706   0.000221  -0.000050  -0.001735  -0.000213
    26  C    0.003332  -0.004568   0.000281  -0.000110   0.037198  -0.000184
    27  N   -0.004031  -0.015107   0.001295  -0.000170   0.027953  -0.001379
    28  H   -0.000779   0.000586   0.000341  -0.000042  -0.001791  -0.000176
    29  H    0.000111  -0.000364  -0.000150   0.000004   0.000708   0.000087
    30  H   -0.001730   0.005323   0.000046  -0.000062  -0.012770  -0.000110
    31  H   -0.001513   0.002660   0.000340  -0.000088  -0.006196  -0.000296
    32  O   -0.000452   0.001985   0.000064  -0.000043  -0.007014  -0.000117
    33  O   -0.000104  -0.000052   0.000043  -0.000032  -0.001996  -0.000178
    34  H    0.000084  -0.000832  -0.000036   0.000016   0.002179   0.000082
    35  Cu  -0.004174   0.020612   0.000031   0.000219  -0.054464   0.000326
    36  Cl   0.000396   0.000918   0.000092  -0.000104  -0.000966  -0.000128
              25         26         27         28         29         30
     1  C   -0.000002   0.000783   0.000207   0.000013  -0.000006   0.000008
     2  C    0.000012  -0.001636  -0.000982  -0.000108   0.000029  -0.000029
     3  C    0.000017  -0.002250  -0.002445  -0.000026   0.000001   0.000026
     4  H    0.000000  -0.000084  -0.000020  -0.000004   0.000002   0.000006
     5  H    0.000000   0.000051   0.000008   0.000005  -0.000003  -0.000004
     6  C   -0.000009   0.000970   0.003538   0.000236   0.000019  -0.000227
     7  H    0.000000  -0.000057  -0.000048  -0.000001   0.000000   0.000004
     8  H    0.000000  -0.000084  -0.000027  -0.000003   0.000005   0.000001
     9  N    0.000000  -0.003454   0.001805  -0.001079   0.000375   0.000048
    10  H   -0.000003  -0.000228   0.000061   0.000010   0.000007   0.000025
    11  H    0.000014  -0.000238  -0.000452   0.000029  -0.000013  -0.000022
    12  H    0.000010   0.000391  -0.000594   0.000096  -0.000073  -0.000032
    13  C   -0.000014   0.000204   0.000405  -0.000236   0.000193   0.000121
    14  H    0.000002   0.000228   0.000289   0.000098  -0.000048  -0.000049
    15  O    0.000055  -0.000442  -0.011628   0.000691  -0.000356  -0.000089
    16  O    0.000002   0.000047  -0.000141   0.000024  -0.000030  -0.000009
    17  H   -0.000001   0.000033   0.000066  -0.000001   0.000005  -0.000003
    18  C   -0.001010  -0.005487  -0.012670  -0.002220   0.000691   0.001386
    19  C   -0.000080   0.003332  -0.004031  -0.000779   0.000111  -0.001730
    20  C    0.000706  -0.004568  -0.015107   0.000586  -0.000364   0.005323
    21  H    0.000221   0.000281   0.001295   0.000341  -0.000150   0.000046
    22  H   -0.000050  -0.000110  -0.000170  -0.000042   0.000004  -0.000062
    23  C   -0.001735   0.037198   0.027953  -0.001791   0.000708  -0.012770
    24  H   -0.000213  -0.000184  -0.001379  -0.000176   0.000087  -0.000110
    25  H    0.001017  -0.000559   0.000999   0.000203  -0.000066   0.000610
    26  C   -0.000559  -0.038980  -0.016016  -0.000304   0.000241   0.004587
    27  N    0.000999  -0.016016   0.130663  -0.001915   0.000497   0.003202
    28  H    0.000203  -0.000304  -0.001915   0.003351  -0.000438   0.000666
    29  H   -0.000066   0.000241   0.000497  -0.000438   0.000206  -0.000133
    30  H    0.000610   0.004587   0.003202   0.000666  -0.000133   0.000414
    31  H    0.000210  -0.000167  -0.003765   0.000789  -0.000328   0.000421
    32  O    0.000064   0.002353  -0.003467   0.000355  -0.000160   0.000403
    33  O    0.000116   0.000771   0.000550   0.000070  -0.000027   0.000406
    34  H   -0.000132  -0.000364  -0.000504  -0.000052   0.000017  -0.000181
    35  Cu   0.000409   0.030853   0.003999   0.002712  -0.000622  -0.002021
    36  Cl  -0.000031  -0.005035  -0.015543   0.000630  -0.000343   0.001148
              31         32         33         34         35         36
     1  C   -0.000036  -0.000484  -0.000023   0.000001  -0.006826   0.000540
     2  C   -0.000064   0.000729   0.000046  -0.000004   0.013555  -0.000525
     3  C    0.000391   0.002612   0.000117  -0.000034   0.022113  -0.000504
     4  H   -0.000012   0.000014   0.000000   0.000002   0.000375  -0.000103
     5  H    0.000012  -0.000013  -0.000001  -0.000001  -0.000313   0.000086
     6  C   -0.000771  -0.002339   0.000024   0.000044  -0.033826  -0.001114
     7  H    0.000017   0.000048   0.000003  -0.000002   0.000445   0.000010
     8  H   -0.000022   0.000022   0.000001   0.000001   0.000420  -0.000098
     9  N   -0.001079  -0.002271   0.000029  -0.000027   0.003381  -0.015654
    10  H   -0.000027   0.000000   0.000000   0.000005  -0.001093  -0.000123
    11  H    0.000113   0.000489   0.000048  -0.000029   0.003488   0.000249
    12  H    0.000260   0.000255   0.000009  -0.000010   0.002436   0.000900
    13  C   -0.000419   0.000212   0.000004   0.000007   0.007797  -0.000419
    14  H    0.000206   0.000171   0.000002  -0.000003  -0.004069   0.000386
    15  O    0.002533   0.003916   0.000108  -0.000046  -0.021072   0.004159
    16  O    0.000272   0.000209   0.000004  -0.000003  -0.000881   0.000093
    17  H   -0.000050  -0.000048  -0.000002   0.000002   0.000002   0.000006
    18  C   -0.000620  -0.000521  -0.000339   0.000114   0.007491  -0.000080
    19  C   -0.001513  -0.000452  -0.000104   0.000084  -0.004174   0.000396
    20  C    0.002660   0.001985  -0.000052  -0.000832   0.020612   0.000918
    21  H    0.000340   0.000064   0.000043  -0.000036   0.000031   0.000092
    22  H   -0.000088  -0.000043  -0.000032   0.000016   0.000219  -0.000104
    23  C   -0.006196  -0.007014  -0.001996   0.002179  -0.054464  -0.000966
    24  H   -0.000296  -0.000117  -0.000178   0.000082   0.000326  -0.000128
    25  H    0.000210   0.000064   0.000116  -0.000132   0.000409  -0.000031
    26  C   -0.000167   0.002353   0.000771  -0.000364   0.030853  -0.005035
    27  N   -0.003765  -0.003467   0.000550  -0.000504   0.003999  -0.015543
    28  H    0.000789   0.000355   0.000070  -0.000052   0.002712   0.000630
    29  H   -0.000328  -0.000160  -0.000027   0.000017  -0.000622  -0.000343
    30  H    0.000421   0.000403   0.000406  -0.000181  -0.002021   0.001148
    31  H   -0.000130   0.001320   0.000258  -0.000109   0.001723   0.001013
    32  O    0.001320   0.007937   0.000253   0.000005  -0.007911   0.002226
    33  O    0.000258   0.000253   0.000116  -0.000234  -0.000052   0.000081
    34  H   -0.000109   0.000005  -0.000234   0.000239  -0.000137  -0.000024
    35  Cu   0.001723  -0.007911  -0.000052  -0.000137   0.747523   0.009656
    36  Cl   0.001013   0.002226   0.000081  -0.000024   0.009656   0.102775
 Mulliken charges and spin densities:
               1          2
     1  C   -0.370277   0.003663
     2  C   -0.061710  -0.005920
     3  C   -0.313442   0.001990
     4  H    0.167704   0.000014
     5  H    0.173007   0.000281
     6  C    0.049973  -0.001478
     7  H    0.180973   0.000645
     8  H    0.195409  -0.000228
     9  N   -0.420213   0.077811
    10  H    0.182966   0.000296
    11  H    0.190286   0.001019
    12  H    0.432343  -0.003539
    13  C    0.486602  -0.002440
    14  H    0.243344   0.000578
    15  O   -0.406621   0.023865
    16  O   -0.398752  -0.000293
    17  H    0.455903   0.000741
    18  C   -0.124100  -0.005345
    19  C   -0.285220   0.001691
    20  C   -0.374972   0.003439
    21  H    0.172501   0.000251
    22  H    0.168362   0.000024
    23  C    0.089724  -0.011601
    24  H    0.199786  -0.000459
    25  H    0.170021   0.000761
    26  C    0.429255   0.002078
    27  N   -0.388755   0.084637
    28  H    0.182296   0.001730
    29  H    0.175889   0.000038
    30  H    0.244944   0.001381
    31  H    0.412545  -0.003153
    32  O   -0.482816   0.000803
    33  O   -0.395008   0.000020
    34  H    0.442476   0.000031
    35  Cu   0.065822   0.742102
    36  Cl  -0.490245   0.084567
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.029566   0.003957
     2  C    0.311542  -0.004604
     3  C    0.062940   0.002408
     6  C    0.293317  -0.000900
     9  N    0.012130   0.074273
    13  C    0.486602  -0.002440
    15  O   -0.406621   0.023865
    16  O    0.057151   0.000448
    18  C    0.234085  -0.003577
    19  C    0.055643   0.001965
    20  C   -0.005164   0.003742
    23  C    0.334668  -0.010220
    26  C    0.429255   0.002078
    27  N    0.023790   0.081484
    32  O   -0.482816   0.000803
    33  O    0.047468   0.000052
    35  Cu   0.065822   0.742102
    36  Cl  -0.490245   0.084567
 APT charges:
               1
     1  C    0.077904
     2  C    0.366170
     3  C    0.046196
     4  H   -0.017572
     5  H   -0.021060
     6  C    0.177002
     7  H   -0.001504
     8  H   -0.018010
     9  N   -0.714733
    10  H    0.009961
    11  H   -0.005507
    12  H    0.203014
    13  C    1.658270
    14  H    0.056582
    15  O   -1.229817
    16  O   -0.998851
    17  H    0.461250
    18  C    0.369362
    19  C    0.077492
    20  C    0.050847
    21  H   -0.023271
    22  H   -0.020199
    23  C    0.170132
    24  H   -0.018826
    25  H   -0.006618
    26  C    1.625929
    27  N   -0.732427
    28  H    0.009096
    29  H   -0.002245
    30  H    0.050481
    31  H    0.211291
    32  O   -1.187027
    33  O   -0.990666
    34  H    0.448960
    35  Cu   1.807987
    36  Cl  -0.889592
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.039273
     2  C    0.370623
     3  C    0.026681
     6  C    0.233583
     9  N   -0.511719
    13  C    1.658270
    15  O   -1.229817
    16  O   -0.537601
    18  C    0.376212
    19  C    0.034023
    20  C    0.025403
    23  C    0.220613
    26  C    1.625929
    27  N   -0.521136
    32  O   -1.187027
    33  O   -0.541706
    35  Cu   1.807987
    36  Cl  -0.889592
 Electronic spatial extent (au):  <R**2>=           5555.5190
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              2.3190    Y=             -7.6562    Z=              0.7474  Tot=              8.0345
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -37.2490   YY=           -127.7843   ZZ=           -113.5888
   XY=              2.7157   XZ=             -6.3828   YZ=              0.8820
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             55.6250   YY=            -34.9103   ZZ=            -20.7148
   XY=              2.7157   XZ=             -6.3828   YZ=              0.8820
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             25.5329  YYY=            -70.9847  ZZZ=            -10.7819  XYY=             41.1394
  XXY=            -56.7696  XXZ=             23.9685  XZZ=            -24.7598  YZZ=              5.7414
  YYZ=              9.6761  XYZ=              4.5974
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -3603.2025 YYYY=          -1559.3952 ZZZZ=          -1042.7193 XXXY=            -87.6926
 XXXZ=           -161.7890 YYYX=            -32.1640 YYYZ=              7.4770 ZZZX=            -67.8138
 ZZZY=             -3.4842 XXYY=           -822.3573 XXZZ=           -765.2544 YYZZ=           -440.4105
 XXYZ=            -12.5433 YYXZ=            -16.9374 ZZXY=             31.1453
 N-N= 2.162970423208D+03 E-N=-1.118837492622D+04  KE= 2.892814201046D+03
  Exact polarizability: 229.382  -4.833 200.117   5.606   0.282 186.207
 Approx polarizability: 191.552  -5.967 178.218   1.370  -0.487 170.143
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00361       4.05849       1.44817       1.35376
     2  C(13)             -0.00131      -1.47038      -0.52467      -0.49046
     3  C(13)              0.00157       1.76716       0.63057       0.58946
     4  H(1)               0.00013       0.58742       0.20961       0.19594
     5  H(1)              -0.00003      -0.13304      -0.04747      -0.04438
     6  C(13)             -0.00212      -2.37809      -0.84856      -0.79324
     7  H(1)               0.00021       0.93413       0.33332       0.31159
     8  H(1)              -0.00002      -0.09393      -0.03351      -0.03133
     9  N(14)              0.07364      23.79416       8.49035       7.93688
    10  H(1)               0.00004       0.16635       0.05936       0.05549
    11  H(1)               0.00039       1.75004       0.62446       0.58375
    12  H(1)              -0.00153      -6.85375      -2.44559      -2.28616
    13  C(13)             -0.00159      -1.78536      -0.63706      -0.59553
    14  H(1)               0.00032       1.41044       0.50328       0.47047
    15  O(17)              0.04666     -28.28446     -10.09260      -9.43468
    16  O(17)              0.00431      -2.61498      -0.93309      -0.87226
    17  H(1)               0.00024       1.08047       0.38554       0.36041
    18  C(13)             -0.00158      -1.77845      -0.63460      -0.59323
    19  C(13)              0.00288       3.24129       1.15657       1.08118
    20  C(13)              0.00178       2.00609       0.71582       0.66916
    21  H(1)              -0.00005      -0.22691      -0.08097      -0.07569
    22  H(1)               0.00013       0.56569       0.20185       0.18870
    23  C(13)             -0.00242      -2.71923      -0.97029      -0.90704
    24  H(1)              -0.00003      -0.15532      -0.05542      -0.05181
    25  H(1)               0.00017       0.76946       0.27456       0.25666
    26  C(13)             -0.00034      -0.38663      -0.13796      -0.12897
    27  N(14)              0.07322      23.65924       8.44221       7.89187
    28  H(1)               0.00052       2.31909       0.82751       0.77356
    29  H(1)               0.00004       0.18487       0.06597       0.06167
    30  H(1)               0.00043       1.90786       0.68077       0.63640
    31  H(1)              -0.00103      -4.62415      -1.65001      -1.54245
    32  O(17)              0.00429      -2.59812      -0.92707      -0.86664
    33  O(17)              0.00035      -0.21453      -0.07655      -0.07156
    34  H(1)               0.00003       0.11867       0.04235       0.03959
    35  Cu(63)             0.02861      33.93150      12.10760      11.31833
    36  Cl(35)             0.04977      21.82273       7.78689       7.27928
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.006176     -0.003398     -0.002778
     2   Atom        0.004640     -0.002643     -0.001998
     3   Atom        0.005457     -0.002274     -0.003183
     4   Atom        0.001387     -0.001367     -0.000020
     5   Atom        0.002388     -0.001105     -0.001283
     6   Atom        0.005627      0.001144     -0.006771
     7   Atom        0.001580     -0.000558     -0.001022
     8   Atom        0.002951     -0.001406     -0.001545
     9   Atom        0.155681     -0.076787     -0.078894
    10   Atom        0.002097      0.000800     -0.002897
    11   Atom        0.000312     -0.003122      0.002810
    12   Atom        0.013626     -0.012060     -0.001566
    13   Atom        0.003850      0.002611     -0.006460
    14   Atom        0.001343     -0.000496     -0.000847
    15   Atom       -0.058588      0.088154     -0.029566
    16   Atom        0.000147      0.005735     -0.005882
    17   Atom        0.000699      0.000800     -0.001499
    18   Atom        0.006966     -0.004744     -0.002222
    19   Atom        0.006327     -0.003142     -0.003185
    20   Atom        0.004687     -0.002217     -0.002470
    21   Atom        0.001879     -0.000756     -0.001124
    22   Atom        0.002410     -0.001074     -0.001336
    23   Atom        0.006602     -0.005269     -0.001333
    24   Atom        0.001528     -0.000152     -0.001376
    25   Atom        0.001851     -0.001146     -0.000705
    26   Atom       -0.000078     -0.003950      0.004028
    27   Atom        0.091393     -0.011252     -0.080141
    28   Atom        0.005264     -0.002839     -0.002425
    29   Atom        0.001801     -0.003292      0.001491
    30   Atom        0.005846     -0.004365     -0.001482
    31   Atom        0.002621      0.012164     -0.014785
    32   Atom       -0.017000     -0.009399      0.026399
    33   Atom       -0.000091     -0.002045      0.002136
    34   Atom        0.000180     -0.000921      0.000741
    35   Atom        2.919521      0.532844     -3.452366
    36   Atom       -0.199916      0.448288     -0.248372
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000282      0.003364      0.000316
     2   Atom        0.004444      0.005557      0.002744
     3   Atom       -0.002647      0.001185     -0.000188
     4   Atom        0.000150      0.001665      0.000116
     5   Atom        0.000938      0.000592      0.000034
     6   Atom       -0.007514      0.002920      0.000733
     7   Atom       -0.001262      0.000952     -0.000512
     8   Atom       -0.001143     -0.000454      0.000176
     9   Atom       -0.015905      0.002667      0.001433
    10   Atom        0.004282      0.002267      0.002105
    11   Atom        0.001833      0.005380      0.002934
    12   Atom        0.005565     -0.010538     -0.004760
    13   Atom       -0.009541      0.002771      0.004197
    14   Atom       -0.004676      0.005362     -0.004805
    15   Atom       -0.060480     -0.038862      0.084652
    16   Atom       -0.006744      0.001638      0.001278
    17   Atom       -0.002053     -0.000099      0.000332
    18   Atom        0.000620      0.005754      0.000239
    19   Atom        0.002114      0.000388     -0.000025
    20   Atom        0.002626     -0.001907     -0.000676
    21   Atom        0.001326      0.000934      0.000486
    22   Atom       -0.000120      0.000497     -0.000058
    23   Atom        0.003241     -0.006052     -0.001720
    24   Atom        0.002091     -0.001015     -0.000709
    25   Atom        0.000543     -0.001229     -0.000114
    26   Atom        0.002746     -0.005499     -0.004474
    27   Atom        0.107746     -0.002864     -0.003068
    28   Atom       -0.002906      0.004540     -0.001657
    29   Atom        0.001380      0.005042      0.001004
    30   Atom       -0.001789     -0.006046      0.001573
    31   Atom        0.010747      0.001608      0.004924
    32   Atom        0.004162     -0.009250     -0.018439
    33   Atom        0.000992     -0.002478     -0.001509
    34   Atom        0.000710     -0.001638     -0.000829
    35   Atom        0.505622      0.986371      0.966054
    36   Atom       -0.189312      0.002257     -0.010730
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0040    -0.534    -0.191    -0.178 -0.2863 -0.3465  0.8933
     1 C(13)  Bbb    -0.0033    -0.447    -0.160    -0.149 -0.1405  0.9374  0.3185
              Bcc     0.0073     0.981     0.350     0.327  0.9478  0.0343  0.3171
 
              Baa    -0.0052    -0.701    -0.250    -0.234 -0.3292 -0.3604  0.8728
     2 C(13)  Bbb    -0.0047    -0.635    -0.226    -0.212 -0.4999  0.8506  0.1627
              Bcc     0.0100     1.336     0.477     0.446  0.8011  0.3828  0.4602
 
              Baa    -0.0034    -0.459    -0.164    -0.153 -0.2397 -0.4097  0.8801
     3 C(13)  Bbb    -0.0030    -0.403    -0.144    -0.135  0.2062  0.8644  0.4586
              Bcc     0.0064     0.862     0.308     0.288  0.9487 -0.2914  0.1227
 
              Baa    -0.0014    -0.735    -0.262    -0.245 -0.0112  0.9974 -0.0715
     4 H(1)   Bbb    -0.0011    -0.599    -0.214    -0.200 -0.5540  0.0533  0.8308
              Bcc     0.0025     1.334     0.476     0.445  0.8324  0.0489  0.5520
 
              Baa    -0.0015    -0.782    -0.279    -0.261 -0.2640  0.6174  0.7410
     5 H(1)   Bbb    -0.0012    -0.664    -0.237    -0.221 -0.0868  0.7499 -0.6558
              Bcc     0.0027     1.445     0.516     0.482  0.9606  0.2374  0.1445
 
              Baa    -0.0084    -1.121    -0.400    -0.374 -0.3725 -0.3607  0.8551
     6 C(13)  Bbb    -0.0031    -0.413    -0.147    -0.138  0.4591  0.7291  0.5076
              Bcc     0.0114     1.534     0.547     0.512  0.8065 -0.5817  0.1059
 
              Baa    -0.0014    -0.731    -0.261    -0.244 -0.1460  0.3552  0.9233
     7 H(1)   Bbb    -0.0011    -0.601    -0.215    -0.201  0.4796  0.8417 -0.2479
              Bcc     0.0025     1.332     0.475     0.444  0.8652 -0.4067  0.2933
 
              Baa    -0.0017    -0.917    -0.327    -0.306  0.1725  0.8803 -0.4420
     8 H(1)   Bbb    -0.0016    -0.834    -0.297    -0.278  0.1935  0.4097  0.8915
              Bcc     0.0033     1.750     0.625     0.584  0.9658 -0.2393 -0.0997
 
              Baa    -0.0801    -3.089    -1.102    -1.030 -0.0486 -0.5853  0.8094
     9 N(14)  Bbb    -0.0767    -2.958    -1.056    -0.987  0.0486  0.8080  0.5872
              Bcc     0.1568     6.047     2.158     2.017  0.9976 -0.0679  0.0109
 
              Baa    -0.0039    -2.080    -0.742    -0.694 -0.1576 -0.2805  0.9468
    10 H(1)   Bbb    -0.0029    -1.531    -0.546    -0.511 -0.6761  0.7295  0.1036
              Bcc     0.0068     3.611     1.288     1.204  0.7197  0.6238  0.3047
 
              Baa    -0.0045    -2.377    -0.848    -0.793  0.3316  0.7636 -0.5540
    11 H(1)   Bbb    -0.0037    -1.964    -0.701    -0.655  0.7382 -0.5757 -0.3517
              Bcc     0.0081     4.340     1.549     1.448  0.5875  0.2924  0.7546
 
              Baa    -0.0140    -7.473    -2.667    -2.493 -0.0780  0.9514  0.2979
    12 H(1)   Bbb    -0.0066    -3.507    -1.251    -1.170  0.4983 -0.2216  0.8382
              Bcc     0.0206    10.980     3.918     3.663  0.8635  0.2138 -0.4568
 
              Baa    -0.0114    -1.525    -0.544    -0.509 -0.4612 -0.5287  0.7125
    13 C(13)  Bbb    -0.0015    -0.196    -0.070    -0.066  0.5179  0.4917  0.7001
              Bcc     0.0128     1.722     0.614     0.574  0.7205 -0.6919 -0.0470
 
              Baa    -0.0057    -3.030    -1.081    -1.011 -0.2999  0.4890  0.8191
    14 H(1)   Bbb    -0.0043    -2.292    -0.818    -0.764  0.7115  0.6866 -0.1494
              Bcc     0.0100     5.321     1.899     1.775  0.6355 -0.5380  0.5538
 
              Baa    -0.0856     6.194     2.210     2.066  0.8437  0.0327  0.5357
    15 O(17)  Bbb    -0.0707     5.114     1.825     1.706 -0.4336 -0.5468  0.7162
              Bcc     0.1563   -11.308    -4.035    -3.772 -0.3164  0.8366  0.4472
 
              Baa    -0.0073     0.530     0.189     0.177 -0.4718 -0.3238  0.8201
    16 O(17)  Bbb    -0.0029     0.211     0.075     0.070  0.6856  0.4501  0.5721
              Bcc     0.0102    -0.741    -0.264    -0.247 -0.5544  0.8322  0.0096
 
              Baa    -0.0016    -0.857    -0.306    -0.286 -0.2927 -0.3713  0.8811
    17 H(1)   Bbb    -0.0012    -0.650    -0.232    -0.217  0.6571  0.5913  0.4675
              Bcc     0.0028     1.507     0.538     0.503 -0.6947  0.7158  0.0709
 
              Baa    -0.0050    -0.671    -0.240    -0.224 -0.4316  0.2250  0.8736
    18 C(13)  Bbb    -0.0048    -0.639    -0.228    -0.213  0.0576  0.9733 -0.2223
              Bcc     0.0098     1.310     0.468     0.437  0.9002  0.0456  0.4330
 
              Baa    -0.0036    -0.486    -0.173    -0.162 -0.2107  0.9466  0.2439
    19 C(13)  Bbb    -0.0032    -0.426    -0.152    -0.142  0.0152 -0.2463  0.9691
              Bcc     0.0068     0.911     0.325     0.304  0.9774  0.2079  0.0375
 
              Baa    -0.0031    -0.417    -0.149    -0.139 -0.2726  0.9440  0.1858
    20 C(13)  Bbb    -0.0029    -0.395    -0.141    -0.132  0.2759 -0.1083  0.9551
              Bcc     0.0061     0.812     0.290     0.271  0.9217  0.3116 -0.2309
 
              Baa    -0.0015    -0.779    -0.278    -0.260 -0.0181 -0.5449  0.8383
    21 H(1)   Bbb    -0.0013    -0.671    -0.239    -0.224 -0.4588  0.7495  0.4773
              Bcc     0.0027     1.450     0.517     0.484  0.8883  0.3760  0.2636
 
              Baa    -0.0014    -0.750    -0.268    -0.250 -0.1243  0.1266  0.9841
    22 H(1)   Bbb    -0.0011    -0.572    -0.204    -0.191  0.0514  0.9913 -0.1211
              Bcc     0.0025     1.323     0.472     0.441  0.9909 -0.0356  0.1297
 
              Baa    -0.0061    -0.820    -0.293    -0.274 -0.2051  0.9745  0.0909
    23 C(13)  Bbb    -0.0046    -0.618    -0.220    -0.206  0.4714  0.0169  0.8818
              Bcc     0.0107     1.438     0.513     0.480  0.8577  0.2237 -0.4629
 
              Baa    -0.0017    -0.911    -0.325    -0.304  0.1403  0.2481  0.9585
    24 H(1)   Bbb    -0.0016    -0.834    -0.298    -0.278 -0.5834  0.8029 -0.1224
              Bcc     0.0033     1.745     0.623     0.582  0.8000  0.5420 -0.2574
 
              Baa    -0.0013    -0.700    -0.250    -0.233 -0.3472  0.7508 -0.5619
    25 H(1)   Bbb    -0.0011    -0.596    -0.213    -0.199  0.1897  0.6430  0.7420
              Bcc     0.0024     1.296     0.462     0.432  0.9184  0.1510 -0.3657
 
              Baa    -0.0060    -0.802    -0.286    -0.268 -0.0927  0.9270  0.3635
    26 C(13)  Bbb    -0.0039    -0.518    -0.185    -0.173  0.8450 -0.1199  0.5211
              Bcc     0.0098     1.320     0.471     0.440 -0.5267 -0.3555  0.7722
 
              Baa    -0.0809    -3.120    -1.113    -1.041 -0.2800  0.4699  0.8371
    27 N(14)  Bbb    -0.0786    -3.031    -1.081    -1.011 -0.4548  0.7030 -0.5468
              Bcc     0.1595     6.151     2.195     2.052  0.8454  0.5338 -0.0169
 
              Baa    -0.0046    -2.466    -0.880    -0.823 -0.3200  0.3101  0.8952
    28 H(1)   Bbb    -0.0037    -1.995    -0.712    -0.665  0.3823  0.9068 -0.1775
              Bcc     0.0084     4.461     1.592     1.488  0.8669 -0.2854  0.4087
 
              Baa    -0.0037    -1.994    -0.711    -0.665 -0.4937  0.8082  0.3210
    29 H(1)   Bbb    -0.0032    -1.725    -0.615    -0.575 -0.5008 -0.5660  0.6549
              Bcc     0.0070     3.718     1.327     1.240  0.7110  0.1626  0.6842
 
              Baa    -0.0053    -2.833    -1.011    -0.945  0.2799 -0.6482  0.7082
    30 H(1)   Bbb    -0.0043    -2.310    -0.824    -0.771  0.4333  0.7435  0.5093
              Bcc     0.0096     5.143     1.835     1.716  0.8567 -0.1643 -0.4889
 
              Baa    -0.0157    -8.357    -2.982    -2.787  0.0204 -0.1818  0.9831
    31 H(1)   Bbb    -0.0042    -2.248    -0.802    -0.750  0.8460 -0.5209 -0.1139
              Bcc     0.0199    10.605     3.784     3.537  0.5328  0.8340  0.1432
 
              Baa    -0.0190     1.372     0.490     0.458  0.9743 -0.1895  0.1216
    32 O(17)  Bbb    -0.0172     1.242     0.443     0.414  0.1247  0.9039  0.4091
              Bcc     0.0361    -2.615    -0.933    -0.872 -0.1875 -0.3834  0.9044
 
              Baa    -0.0026     0.185     0.066     0.062 -0.1624  0.9612  0.2230
    33 O(17)  Bbb    -0.0017     0.123     0.044     0.041  0.8369  0.0144  0.5471
              Bcc     0.0043    -0.308    -0.110    -0.103 -0.5227 -0.2755  0.8068
 
              Baa    -0.0013    -0.679    -0.242    -0.227 -0.2790  0.9464  0.1626
    34 H(1)   Bbb    -0.0012    -0.641    -0.229    -0.214  0.7381  0.1030  0.6667
              Bcc     0.0025     1.320     0.471     0.440 -0.6143 -0.3060  0.7273
 
              Baa    -3.7834  -535.654  -191.135  -178.675 -0.1276 -0.2024  0.9710
    35 Cu(63) Bbb     0.5539    78.421    27.982    26.158 -0.2705  0.9490  0.1622
              Bcc     3.2295   457.233   163.152   152.517  0.9542  0.2419  0.1758
 
              Baa    -0.2513   -13.152    -4.693    -4.387  0.9407  0.2579  0.2204
    36 Cl(35) Bbb    -0.2484   -13.000    -4.639    -4.336 -0.2165 -0.0438  0.9753
              Bcc     0.4997    26.152     9.332     8.724 -0.2612  0.9652 -0.0146
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Feb 24 17:18:11 2022, MaxMem=  1073741824 cpu:         3.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     252
 Leave Link  701 at Thu Feb 24 17:18:52 2022, MaxMem=  1073741824 cpu:       163.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Feb 24 17:18:52 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Feb 24 17:44:19 2022, MaxMem=  1073741824 cpu:      6107.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 9.12351238D-01-3.01217745D+00 2.94038828D-01
 Polarizability= 2.29381633D+02-4.83287653D+00 2.00117176D+02
                 5.60636643D+00 2.81796429D-01 1.86206657D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000001420   -0.000005044    0.000011904
      2        6           0.000006442   -0.000001906    0.000007628
      3        6          -0.000002918   -0.000006412    0.000003914
      4        1           0.000005068   -0.000003747    0.000010327
      5        1           0.000003243   -0.000006259    0.000011042
      6        6           0.000008615    0.000003280    0.000014386
      7        1           0.000001340   -0.000006095    0.000005797
      8        1          -0.000000795   -0.000008081    0.000006178
      9        7           0.000001056   -0.000004601   -0.000000878
     10        1           0.000004907   -0.000002407    0.000011495
     11        1           0.000006193    0.000002136    0.000009257
     12        1          -0.000003500   -0.000005368    0.000006586
     13        6           0.000010288   -0.000019840   -0.000008152
     14        1          -0.000001111   -0.000000374    0.000001105
     15        8          -0.000018532    0.000002904    0.000004634
     16        8          -0.000005340    0.000003069    0.000003150
     17        1          -0.000007144   -0.000008972   -0.000003069
     18        6          -0.000002565    0.000006491   -0.000000855
     19        6          -0.000004263   -0.000001411   -0.000011461
     20        6          -0.000001660    0.000004715   -0.000006217
     21        1          -0.000005622    0.000004564   -0.000010350
     22        1          -0.000000895    0.000006179   -0.000007749
     23        6           0.000007043    0.000015929   -0.000005376
     24        1          -0.000000891    0.000005980   -0.000011579
     25        1           0.000000005    0.000007958   -0.000009330
     26        6           0.000018141    0.000000430   -0.000000677
     27        7           0.000003869   -0.000008113   -0.000003528
     28        1          -0.000002150   -0.000001235   -0.000002024
     29        1          -0.000005071   -0.000003023   -0.000004847
     30        1           0.000002292    0.000003661   -0.000003664
     31        1          -0.000007786    0.000002227   -0.000005455
     32        8          -0.000008540    0.000006955   -0.000001218
     33        8          -0.000000915    0.000010578   -0.000010567
     34        1           0.000004949    0.000008438   -0.000007743
     35       29          -0.000012586   -0.000001502    0.000003891
     36       17           0.000007414   -0.000001104    0.000003442
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000019840 RMS     0.000006935
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Feb 24 17:44:19 2022, MaxMem=  1073741824 cpu:         0.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000016460 RMS     0.000002184
 Search for a local minimum.
 Step number   1 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .21835D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00049   0.00057   0.00090   0.00315   0.00474
     Eigenvalues ---    0.00501   0.00662   0.00835   0.01242   0.01304
     Eigenvalues ---    0.01424   0.01600   0.01743   0.02032   0.02358
     Eigenvalues ---    0.02616   0.02760   0.03545   0.03827   0.04174
     Eigenvalues ---    0.04185   0.04203   0.04266   0.04389   0.04409
     Eigenvalues ---    0.04588   0.04593   0.04747   0.04800   0.05188
     Eigenvalues ---    0.05220   0.05402   0.05470   0.05727   0.05949
     Eigenvalues ---    0.06106   0.06417   0.06434   0.06580   0.06635
     Eigenvalues ---    0.06670   0.06712   0.06746   0.06768   0.07224
     Eigenvalues ---    0.07317   0.08151   0.08539   0.09294   0.09501
     Eigenvalues ---    0.10343   0.10407   0.10687   0.10924   0.12604
     Eigenvalues ---    0.13167   0.17003   0.17047   0.17636   0.20629
     Eigenvalues ---    0.21152   0.22421   0.23844   0.24015   0.24260
     Eigenvalues ---    0.24352   0.25356   0.25520   0.25713   0.25973
     Eigenvalues ---    0.26575   0.28629   0.30227   0.30306   0.32051
     Eigenvalues ---    0.32529   0.34614   0.35216   0.35601   0.35680
     Eigenvalues ---    0.35777   0.36035   0.36088   0.36448   0.36592
     Eigenvalues ---    0.36610   0.36658   0.36784   0.36823   0.37308
     Eigenvalues ---    0.37479   0.38589   0.41871   0.45586   0.45740
     Eigenvalues ---    0.51201   0.54718   0.55677   0.56063   0.70390
     Eigenvalues ---    0.87594   0.90257
 RFO step:  Lambda=-1.96085594D-08 EMin= 4.90039724D-04
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00031398 RMS(Int)=  0.00000007
 Iteration  2 RMS(Cart)=  0.00000009 RMS(Int)=  0.00000001
 ITry= 1 IFail=0 DXMaxC= 1.97D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91952   0.00000   0.00000  -0.00003  -0.00003   2.91949
    R2        2.92800   0.00000   0.00000   0.00004   0.00004   2.92804
    R3        2.04813   0.00000   0.00000   0.00000   0.00000   2.04812
    R4        2.04823   0.00000   0.00000   0.00000   0.00000   2.04824
    R5        2.79735   0.00000   0.00000  -0.00002  -0.00002   2.79733
    R6        2.04310   0.00000   0.00000   0.00000   0.00000   2.04309
    R7        2.04840   0.00000   0.00000   0.00001   0.00001   2.04841
    R8        2.88177   0.00000   0.00000   0.00004   0.00004   2.88181
    R9        2.04842   0.00000   0.00000  -0.00001  -0.00001   2.04841
   R10        2.05303   0.00000   0.00000   0.00000   0.00000   2.05303
   R11        2.78369   0.00000   0.00000   0.00001   0.00001   2.78370
   R12        2.84035   0.00000   0.00000   0.00000   0.00000   2.84035
   R13        2.06103   0.00000   0.00000  -0.00001  -0.00001   2.06102
   R14        1.91797   0.00000   0.00000   0.00001   0.00001   1.91798
   R15        3.79800  -0.00001   0.00000  -0.00011  -0.00011   3.79789
   R16        2.30589  -0.00002   0.00000  -0.00003  -0.00003   2.30586
   R17        2.45918   0.00001   0.00000   0.00002   0.00002   2.45920
   R18        1.81523   0.00000   0.00000   0.00000   0.00000   1.81523
   R19        2.91620   0.00000   0.00000  -0.00004  -0.00004   2.91617
   R20        2.79764   0.00000   0.00000  -0.00003  -0.00003   2.79761
   R21        2.04699   0.00000   0.00000   0.00001   0.00001   2.04700
   R22        2.04505   0.00000   0.00000   0.00000   0.00000   2.04505
   R23        2.92220   0.00000   0.00000   0.00003   0.00003   2.92223
   R24        2.04837   0.00000   0.00000   0.00000   0.00000   2.04837
   R25        2.04848   0.00000   0.00000   0.00000   0.00000   2.04848
   R26        2.88755   0.00000   0.00000   0.00000   0.00000   2.88755
   R27        2.05328   0.00000   0.00000   0.00000   0.00000   2.05327
   R28        2.04886   0.00000   0.00000   0.00000   0.00000   2.04885
   R29        2.84779   0.00000   0.00000  -0.00001  -0.00001   2.84778
   R30        2.78262   0.00000   0.00000  -0.00001  -0.00001   2.78261
   R31        2.06066   0.00000   0.00000   0.00001   0.00001   2.06067
   R32        2.29100   0.00001   0.00000   0.00002   0.00002   2.29102
   R33        2.47813  -0.00001   0.00000  -0.00001  -0.00001   2.47811
   R34        1.91698   0.00000   0.00000   0.00001   0.00001   1.91699
   R35        3.78979   0.00000   0.00000   0.00000   0.00000   3.78978
   R36        1.81366   0.00000   0.00000   0.00000   0.00000   1.81366
   R37        4.28379   0.00000   0.00000   0.00004   0.00004   4.28383
    A1        1.84729   0.00000   0.00000  -0.00002  -0.00002   1.84727
    A2        1.92824   0.00000   0.00000   0.00004   0.00004   1.92828
    A3        1.93838   0.00000   0.00000  -0.00005  -0.00005   1.93833
    A4        1.94373   0.00000   0.00000   0.00006   0.00006   1.94379
    A5        1.92720   0.00000   0.00000  -0.00004  -0.00004   1.92716
    A6        1.87986   0.00000   0.00000   0.00001   0.00001   1.87987
    A7        1.82957   0.00000   0.00000  -0.00006  -0.00006   1.82951
    A8        1.98972   0.00000   0.00000   0.00002   0.00002   1.98974
    A9        1.94921   0.00000   0.00000   0.00000   0.00000   1.94920
   A10        1.91162   0.00000   0.00000   0.00004   0.00004   1.91167
   A11        1.88394   0.00000   0.00000  -0.00002  -0.00002   1.88391
   A12        1.89617   0.00000   0.00000   0.00002   0.00002   1.89619
   A13        1.78001   0.00000   0.00000   0.00004   0.00004   1.78005
   A14        1.96081   0.00000   0.00000   0.00001   0.00001   1.96081
   A15        1.93437   0.00000   0.00000  -0.00001  -0.00001   1.93437
   A16        1.95837   0.00000   0.00000  -0.00004  -0.00004   1.95833
   A17        1.93563   0.00000   0.00000   0.00000   0.00000   1.93563
   A18        1.89369   0.00000   0.00000   0.00000   0.00000   1.89369
   A19        1.83303   0.00000   0.00000  -0.00001  -0.00001   1.83302
   A20        2.15400   0.00000   0.00000  -0.00003  -0.00003   2.15397
   A21        1.90456   0.00000   0.00000   0.00002   0.00002   1.90458
   A22        1.86975   0.00000   0.00000   0.00001   0.00001   1.86976
   A23        1.86452   0.00000   0.00000   0.00001   0.00001   1.86453
   A24        1.82166   0.00000   0.00000   0.00001   0.00001   1.82167
   A25        1.79335   0.00000   0.00000  -0.00006  -0.00006   1.79329
   A26        1.85863   0.00000   0.00000  -0.00001  -0.00001   1.85862
   A27        2.24575   0.00000   0.00000   0.00000   0.00000   2.24574
   A28        1.87369   0.00000   0.00000   0.00000   0.00000   1.87368
   A29        1.86862   0.00000   0.00000   0.00004   0.00004   1.86867
   A30        1.80089   0.00000   0.00000   0.00004   0.00004   1.80092
   A31        2.06904   0.00000   0.00000   0.00002   0.00002   2.06906
   A32        2.11971   0.00000   0.00000  -0.00002  -0.00002   2.11969
   A33        2.09332   0.00000   0.00000   0.00000   0.00000   2.09332
   A34        1.97938   0.00000   0.00000  -0.00001  -0.00001   1.97937
   A35        1.83611   0.00000   0.00000  -0.00002  -0.00002   1.83609
   A36        1.95018   0.00000   0.00000   0.00001   0.00001   1.95019
   A37        1.98728   0.00000   0.00000   0.00001   0.00001   1.98729
   A38        1.87789   0.00000   0.00000  -0.00002  -0.00002   1.87787
   A39        1.90962   0.00000   0.00000   0.00003   0.00003   1.90964
   A40        1.89878   0.00000   0.00000  -0.00001  -0.00001   1.89878
   A41        1.84278   0.00000   0.00000   0.00000   0.00000   1.84278
   A42        1.94150   0.00000   0.00000  -0.00003  -0.00003   1.94147
   A43        1.92789   0.00000   0.00000   0.00004   0.00004   1.92793
   A44        1.92891   0.00000   0.00000  -0.00004  -0.00004   1.92887
   A45        1.94422   0.00000   0.00000   0.00003   0.00003   1.94425
   A46        1.87946   0.00000   0.00000   0.00000   0.00000   1.87946
   A47        1.78870   0.00000   0.00000   0.00003   0.00003   1.78872
   A48        1.93457   0.00000   0.00000  -0.00001  -0.00001   1.93455
   A49        1.95919   0.00000   0.00000   0.00001   0.00001   1.95920
   A50        1.92894   0.00000   0.00000   0.00003   0.00003   1.92897
   A51        1.96021   0.00000   0.00000  -0.00005  -0.00005   1.96016
   A52        1.89157   0.00000   0.00000   0.00000   0.00000   1.89157
   A53        2.11522   0.00000   0.00000   0.00001   0.00001   2.11522
   A54        1.82766   0.00000   0.00000   0.00004   0.00004   1.82770
   A55        1.90949   0.00000   0.00000  -0.00001  -0.00001   1.90948
   A56        1.89647   0.00000   0.00000  -0.00001  -0.00001   1.89646
   A57        1.83847   0.00000   0.00000  -0.00001  -0.00001   1.83847
   A58        1.86404   0.00000   0.00000  -0.00003  -0.00003   1.86401
   A59        2.09929   0.00000   0.00000   0.00000   0.00000   2.09929
   A60        2.08715   0.00000   0.00000   0.00001   0.00001   2.08716
   A61        2.09564   0.00000   0.00000  -0.00001  -0.00001   2.09563
   A62        1.79872   0.00000   0.00000  -0.00002  -0.00002   1.79870
   A63        1.86758   0.00000   0.00000   0.00002   0.00002   1.86760
   A64        2.21659   0.00000   0.00000   0.00002   0.00002   2.21661
   A65        1.87522   0.00000   0.00000   0.00002   0.00002   1.87524
   A66        1.90423   0.00001   0.00000   0.00003   0.00003   1.90427
   A67        1.78200   0.00000   0.00000  -0.00008  -0.00008   1.78192
   A68        1.97952   0.00000   0.00000   0.00000   0.00000   1.97951
   A69        2.84343   0.00000   0.00000   0.00002   0.00002   2.84345
   A70        1.72660   0.00001   0.00000   0.00007   0.00007   1.72667
   A71        1.70353  -0.00001   0.00000  -0.00007  -0.00007   1.70346
    D1       -0.26555   0.00000   0.00000  -0.00062  -0.00062  -0.26617
    D2       -2.35577   0.00000   0.00000  -0.00065  -0.00065  -2.35642
    D3        1.76995   0.00000   0.00000  -0.00069  -0.00069   1.76926
    D4       -2.37184   0.00000   0.00000  -0.00070  -0.00070  -2.37255
    D5        1.82112   0.00000   0.00000  -0.00073  -0.00073   1.82040
    D6       -0.33634   0.00000   0.00000  -0.00077  -0.00077  -0.33711
    D7        1.82644   0.00000   0.00000  -0.00071  -0.00071   1.82573
    D8       -0.26378   0.00000   0.00000  -0.00073  -0.00073  -0.26451
    D9       -2.42125   0.00000   0.00000  -0.00077  -0.00077  -2.42202
   D10       -0.20102   0.00000   0.00000   0.00054   0.00054  -0.20048
   D11       -2.30122   0.00000   0.00000   0.00056   0.00056  -2.30066
   D12        1.86025   0.00000   0.00000   0.00056   0.00056   1.86081
   D13        1.89517   0.00000   0.00000   0.00061   0.00061   1.89577
   D14       -0.20503   0.00000   0.00000   0.00063   0.00063  -0.20440
   D15       -2.32674   0.00000   0.00000   0.00062   0.00062  -2.32612
   D16       -2.30032   0.00000   0.00000   0.00063   0.00063  -2.29970
   D17        1.88267   0.00000   0.00000   0.00065   0.00065   1.88332
   D18       -0.23905   0.00000   0.00000   0.00065   0.00065  -0.23841
   D19        0.64459   0.00000   0.00000   0.00045   0.00045   0.64504
   D20       -1.32244   0.00000   0.00000   0.00049   0.00049  -1.32195
   D21        2.81761   0.00000   0.00000   0.00045   0.00045   2.81806
   D22        2.78624   0.00000   0.00000   0.00046   0.00046   2.78670
   D23        0.81921   0.00000   0.00000   0.00050   0.00050   0.81971
   D24       -1.32392   0.00000   0.00000   0.00046   0.00046  -1.32346
   D25       -1.43533   0.00000   0.00000   0.00050   0.00050  -1.43483
   D26        2.88083   0.00000   0.00000   0.00054   0.00054   2.88136
   D27        0.73769   0.00000   0.00000   0.00049   0.00049   0.73819
   D28        0.60809   0.00000   0.00000  -0.00029  -0.00029   0.60780
   D29        2.75220   0.00000   0.00000  -0.00031  -0.00031   2.75190
   D30       -1.38554   0.00000   0.00000  -0.00030  -0.00030  -1.38584
   D31        2.70998   0.00000   0.00000  -0.00027  -0.00027   2.70971
   D32       -1.42908   0.00000   0.00000  -0.00029  -0.00029  -1.42938
   D33        0.71636   0.00000   0.00000  -0.00029  -0.00029   0.71607
   D34       -1.45229   0.00000   0.00000  -0.00030  -0.00030  -1.45259
   D35        0.69183   0.00000   0.00000  -0.00032  -0.00032   0.69151
   D36        2.83727   0.00000   0.00000  -0.00032  -0.00032   2.83696
   D37       -0.79514   0.00000   0.00000  -0.00009  -0.00009  -0.79523
   D38        1.16077   0.00000   0.00000  -0.00013  -0.00013   1.16063
   D39        3.08473   0.00000   0.00000  -0.00008  -0.00008   3.08466
   D40       -3.11285   0.00000   0.00000  -0.00006  -0.00006  -3.11291
   D41       -1.15695   0.00000   0.00000  -0.00010  -0.00010  -1.15704
   D42        0.76702   0.00000   0.00000  -0.00004  -0.00004   0.76698
   D43        1.22632   0.00000   0.00000  -0.00007  -0.00007   1.22625
   D44       -3.10096   0.00000   0.00000  -0.00011  -0.00011  -3.10107
   D45       -1.17699   0.00000   0.00000  -0.00006  -0.00006  -1.17705
   D46       -2.62861   0.00000   0.00000   0.00004   0.00004  -2.62857
   D47        0.56385   0.00000   0.00000   0.00011   0.00011   0.56396
   D48       -0.50119   0.00000   0.00000   0.00001   0.00001  -0.50118
   D49        2.69127   0.00000   0.00000   0.00008   0.00008   2.69135
   D50        1.47212   0.00000   0.00000   0.00003   0.00003   1.47215
   D51       -1.61861   0.00000   0.00000   0.00010   0.00010  -1.61851
   D52       -2.09027   0.00000   0.00000  -0.00016  -0.00016  -2.09043
   D53        0.79421   0.00000   0.00000   0.00018   0.00018   0.79439
   D54        0.05262   0.00000   0.00000  -0.00021  -0.00021   0.05242
   D55        2.93711   0.00000   0.00000   0.00013   0.00013   2.93724
   D56        2.02662   0.00000   0.00000  -0.00018  -0.00018   2.02644
   D57       -1.37208   0.00000   0.00000   0.00016   0.00016  -1.37192
   D58       -0.07125  -0.00001   0.00000  -0.00030  -0.00030  -0.07155
   D59        3.12191   0.00000   0.00000  -0.00023  -0.00023   3.12168
   D60        0.25274   0.00000   0.00000   0.00037   0.00037   0.25311
   D61       -1.84027   0.00000   0.00000   0.00044   0.00044  -1.83983
   D62        2.35672   0.00000   0.00000   0.00044   0.00044   2.35716
   D63       -1.77986   0.00000   0.00000   0.00040   0.00040  -1.77946
   D64        2.41031   0.00000   0.00000   0.00047   0.00047   2.41078
   D65        0.32412   0.00000   0.00000   0.00046   0.00046   0.32458
   D66        2.34346   0.00000   0.00000   0.00040   0.00040   2.34386
   D67        0.25045   0.00000   0.00000   0.00047   0.00047   0.25092
   D68       -1.83574   0.00000   0.00000   0.00046   0.00046  -1.83528
   D69       -0.63235   0.00000   0.00000  -0.00020  -0.00020  -0.63256
   D70        1.34202   0.00000   0.00000  -0.00018  -0.00018   1.34184
   D71       -2.84104   0.00000   0.00000  -0.00025  -0.00025  -2.84129
   D72        1.44913   0.00000   0.00000  -0.00021  -0.00021   1.44892
   D73       -2.85968   0.00000   0.00000  -0.00019  -0.00019  -2.85987
   D74       -0.75955   0.00000   0.00000  -0.00026  -0.00026  -0.75981
   D75       -2.77387   0.00000   0.00000  -0.00022  -0.00022  -2.77409
   D76       -0.79950   0.00000   0.00000  -0.00019  -0.00019  -0.79970
   D77        1.30063   0.00000   0.00000  -0.00026  -0.00026   1.30037
   D78        0.20759   0.00000   0.00000  -0.00039  -0.00039   0.20720
   D79       -1.85076   0.00000   0.00000  -0.00043  -0.00043  -1.85119
   D80        2.31442   0.00000   0.00000  -0.00043  -0.00043   2.31399
   D81        2.30887   0.00000   0.00000  -0.00045  -0.00045   2.30841
   D82        0.25052   0.00000   0.00000  -0.00050  -0.00050   0.25002
   D83       -1.86749   0.00000   0.00000  -0.00049  -0.00049  -1.86798
   D84       -1.88568   0.00000   0.00000  -0.00046  -0.00046  -1.88614
   D85        2.33916   0.00000   0.00000  -0.00050  -0.00050   2.33866
   D86        0.22115   0.00000   0.00000  -0.00050  -0.00050   0.22065
   D87       -2.75269   0.00000   0.00000   0.00024   0.00024  -2.75245
   D88       -0.60462   0.00000   0.00000   0.00027   0.00027  -0.60435
   D89        1.38796   0.00000   0.00000   0.00025   0.00025   1.38822
   D90       -0.69036   0.00000   0.00000   0.00025   0.00025  -0.69011
   D91        1.45771   0.00000   0.00000   0.00029   0.00029   1.45799
   D92       -2.83289   0.00000   0.00000   0.00027   0.00027  -2.83263
   D93        1.42436   0.00000   0.00000   0.00024   0.00024   1.42461
   D94       -2.71075   0.00000   0.00000   0.00027   0.00027  -2.71048
   D95       -0.71817   0.00000   0.00000   0.00025   0.00025  -0.71791
   D96        2.53765   0.00000   0.00000  -0.00004  -0.00004   2.53761
   D97       -0.65445   0.00000   0.00000   0.00000   0.00000  -0.65444
   D98        0.42243   0.00000   0.00000  -0.00010  -0.00010   0.42233
   D99       -2.76966   0.00000   0.00000  -0.00005  -0.00005  -2.76972
   D100      -1.56970   0.00000   0.00000  -0.00005  -0.00005  -1.56975
   D101       1.52139   0.00000   0.00000  -0.00001  -0.00001   1.52138
   D102       0.78077   0.00000   0.00000  -0.00005  -0.00005   0.78073
   D103      -1.18801   0.00000   0.00000  -0.00007  -0.00007  -1.18808
   D104      -3.10718   0.00000   0.00000  -0.00001  -0.00001  -3.10719
   D105       3.06430   0.00000   0.00000  -0.00002  -0.00002   3.06428
   D106       1.09552   0.00000   0.00000  -0.00004  -0.00004   1.09548
   D107      -0.82365   0.00000   0.00000   0.00002   0.00002  -0.82364
   D108      -1.24357   0.00000   0.00000  -0.00004  -0.00004  -1.24361
   D109       3.07084   0.00000   0.00000  -0.00007  -0.00007   3.07077
   D110       1.15166   0.00000   0.00000  -0.00001  -0.00001   1.15166
   D111       0.05842   0.00000   0.00000  -0.00014  -0.00014   0.05828
   D112      -3.13357   0.00000   0.00000  -0.00010  -0.00010  -3.13367
   D113      -2.51899   0.00000   0.00000   0.00024   0.00024  -2.51875
   D114       0.87883   0.00000   0.00000  -0.00010  -0.00010   0.87873
   D115       1.59848   0.00000   0.00000   0.00022   0.00022   1.59870
   D116      -1.28689   0.00000   0.00000  -0.00013  -0.00013  -1.28701
   D117      -0.38240   0.00000   0.00000   0.00022   0.00022  -0.38219
   D118       3.01542   0.00000   0.00000  -0.00013  -0.00013   3.01529
         Item               Value     Threshold  Converged?
 Maximum Force            0.000016     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.001969     0.001800     NO 
 RMS     Displacement     0.000314     0.001200     YES
 Predicted change in Energy=-9.804280D-09
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Feb 24 17:44:19 2022, MaxMem=  1073741824 cpu:         1.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.123737   -0.865989    0.957265
      2          6           0       -2.709536   -1.480868    0.863675
      3          6           0       -4.026373    0.523817    0.279213
      4          1           0       -4.431921   -0.779533    1.992743
      5          1           0       -4.852286   -1.485434    0.447068
      6          6           0       -2.518872    0.697747    0.128288
      7          1           0       -4.470989    1.308076    0.881086
      8          1           0       -4.514671    0.515285   -0.691245
      9          7           0       -2.003516   -0.655490   -0.142070
     10          1           0       -2.699841   -2.516298    0.552717
     11          1           0       -2.172955   -1.395709    1.801666
     12          1           0       -2.359598   -0.939427   -1.049105
     13          6           0       -1.888686    1.620479   -0.876990
     14          1           0       -2.097811    1.010815    1.084426
     15          8           0       -0.786769    1.337316   -1.318016
     16          8           0       -2.466689    2.729650   -1.236401
     17          1           0       -3.336745    2.850030   -0.847528
     18          6           0        2.859423   -0.156550   -1.622583
     19          6           0        4.188880    0.392812   -1.063910
     20          6           0        3.892663    0.785724    0.402090
     21          1           0        4.525235    1.255267   -1.627817
     22          1           0        4.964984   -0.361746   -1.122029
     23          6           0        2.523822    0.151217    0.644045
     24          1           0        3.836251    1.865518    0.509061
     25          1           0        4.645868    0.413212    1.087234
     26          6           0        1.609875    0.657414    1.730072
     27          7           0        1.826464    0.261885   -0.648115
     28          1           0        2.856229   -1.239174   -1.658533
     29          1           0        2.605192    0.225548   -2.602642
     30          1           0        2.648342   -0.913341    0.844827
     31          1           0        1.645038    1.246339   -0.812418
     32          8           0        0.408158    0.651185    1.569930
     33          8           0        2.118485    1.052138    2.872515
     34          1           0        3.077645    1.025248    2.892625
     35         29           0       -0.026680   -0.481253   -0.459701
     36         17           0        0.536386   -2.675877   -0.385950
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544927   0.000000
     3  C    1.549450   2.468688   0.000000
     4  H    1.083820   2.175609   2.190747   0.000000
     5  H    1.083881   2.182879   2.178852   1.750461   0.000000
     6  C    2.389155   2.307273   1.524988   3.052589   3.211342
     7  H    2.202940   3.298671   1.083972   2.365464   2.852623
     8  H    2.185939   3.108202   1.086414   2.981139   2.326503
     9  N    2.397537   1.480283   2.379116   3.235732   3.025125
    10  H    2.216904   1.081159   3.328182   2.844315   2.388904
    11  H    2.190700   1.083973   3.072068   2.349279   3.003632
    12  H    2.672658   2.018500   2.585276   3.684145   2.958065
    13  C    3.813458   3.649940   2.666304   4.523656   4.492521
    14  H    2.764587   2.575155   2.145900   3.078710   3.771554
    15  O    4.600741   4.049565   3.702426   5.359973   5.254700
    16  O    4.526212   4.711450   3.097644   5.157894   5.127580
    17  H    4.205405   4.698754   2.675144   4.737117   4.771697
    18  C    7.478198   6.240881   7.175926   8.162253   8.094433
    19  C    8.646926   7.403676   8.325355   9.221482   9.357006
    20  C    8.203600   6.995680   7.924319   8.618521   9.035172
    21  H    9.272923   8.126247   8.792143   9.873171   9.987717
    22  H    9.337161   8.005855   9.142877   9.908490  10.005175
    23  C    6.732225   5.486345   6.570920   7.146163   7.558069
    24  H    8.427539   7.360121   7.979589   8.806830   9.312540
    25  H    8.863364   7.598651   8.710505   9.200480   9.707193
    26  C    5.982666   4.896959   5.821523   6.215875   6.928017
    27  N    6.265320   5.089008   5.931631   6.872122   6.989868
    28  H    7.463350   6.115365   7.364320   8.164570   7.994711
    29  H    7.690441   6.570658   7.236830   8.464556   8.236636
    30  H    6.773178   5.387884   6.851070   7.173962   7.532922
    31  H    6.393158   5.404560   5.820533   6.993033   7.159896
    32  O    4.818220   3.842455   4.620307   5.064789   5.787765
    33  O    6.805345   5.810451   6.690562   6.858340   7.804724
    34  H    7.693003   6.624856   7.586068   7.775641   8.669953
    35  Cu   4.352206   3.154089   4.189715   5.050703   5.011695
    36  Cl   5.176550   3.677719   5.612420   5.825665   5.581116
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.179442   0.000000
     8  H    2.165211   1.761434   0.000000
     9  N    1.473069   3.315246   2.824571   0.000000
    10  H    3.246995   4.227367   3.745871   2.104806   0.000000
    11  H    2.702297   3.665908   3.917925   2.086802   1.758750
    12  H    2.022860   3.637977   2.624612   1.014952   2.273350
    13  C    1.503048   3.139541   2.855127   2.394436   4.451400
    14  H    1.090644   2.400351   3.039699   2.071172   3.617414
    15  O    2.345427   4.290733   3.868570   2.614307   4.691464
    16  O    2.448210   3.243739   3.065100   3.587654   5.547547
    17  H    2.500691   2.579193   2.619726   3.816259   5.582456
    18  C    5.720265   7.883427   7.462976   5.107743   6.419171
    19  C    6.819697   8.922671   8.712387   6.347795   7.650548
    20  C    6.417982   8.393627   8.482440   6.094107   7.374765
    21  H    7.281084   9.339670   9.118368   6.962976   8.436893
    22  H    7.661196   9.789707   9.529880   7.043196   8.136118
    23  C    5.098379   7.093793   7.173279   4.665356   5.866058
    24  H    6.472732   8.334229   8.544106   6.393929   7.869098
    25  H    7.234227   9.162989   9.332142   6.845993   7.926360
    26  C    4.428757   6.174224   6.587339   4.276123   5.480170
    27  N    4.435620   6.564365   6.346343   3.970694   5.444974
    28  H    5.986326   8.162491   7.638320   5.124204   6.114784
    29  H    5.825546   7.961191   7.377658   5.298192   6.754065
    30  H    5.459774   7.457940   7.463862   4.762377   5.590873
    31  H    4.303955   6.346460   6.204123   4.168725   5.907538
    32  O    3.263128   4.971125   5.419006   3.233344   4.552727
    33  O    5.400135   6.888575   7.548997   5.384664   6.428955
    34  H    6.250585   7.817170   8.411150   6.152435   7.169174
    35  Cu   2.819006   4.975067   4.603126   2.009759   3.508873
    36  Cl   4.580434   6.523118   5.982466   3.254619   3.373385
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.893082   0.000000
    13  C    4.043933   2.608544   0.000000
    14  H    2.512257   2.902401   2.064601   0.000000
    15  O    4.373026   2.780228   1.220208   2.756295   0.000000
    16  O    5.131736   3.675416   1.301355   2.911478   2.183435
    17  H    5.137989   3.918601   1.899878   2.941108   3.002006
    18  C    6.211748   5.308479   5.124283   5.767565   3.952102
    19  C    7.203005   6.682638   6.203138   6.672313   5.070872
    20  C    6.596149   6.646269   5.979704   6.033410   5.015985
    21  H    7.978394   7.249312   6.468037   7.161058   5.321662
    22  H    7.782496   7.347690   7.138771   7.525652   6.000657
    23  C    5.078659   5.282429   4.893108   4.721476   4.026975
    24  H    6.958231   6.977402   5.895429   6.022844   4.998952
    25  H    7.090765   7.447828   6.929363   6.770107   6.012715
    26  C    4.304676   5.102004   4.468130   3.780037   3.936624
    27  N    4.974374   4.373450   3.962386   4.354599   2.904187
    28  H    6.106567   5.259858   5.594876   6.093339   4.475006
    29  H    6.697544   5.331022   5.011851   6.027383   3.793638
    30  H    4.938939   5.354169   5.474442   5.126963   4.641479
    31  H    5.328313   4.568447   3.554062   4.202667   2.485476
    32  O    3.302365   4.129148   3.493199   2.577776   3.199821
    33  O    5.055208   6.276836   5.517175   4.579969   5.107091
    34  H    5.883878   6.997200   6.263285   5.482256   5.723686
    35  Cu   3.249078   2.449455   2.838746   2.983317   2.149799
    36  Cl   3.710124   3.441185   4.957899   4.763685   4.327263
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.960579   0.000000
    18  C    6.070153   6.930565   0.000000
    19  C    7.056002   7.919582   1.543170   0.000000
    20  C    6.848712   7.621499   2.460644   1.546377   0.000000
    21  H    7.156396   8.059954   2.183618   1.083953   2.177416
    22  H    8.049818   8.905592   2.173948   1.084008   2.188492
    23  C    5.923647   6.622283   2.311916   2.397477   1.528028
    24  H    6.597000   7.366238   3.096265   2.183448   1.086544
    25  H    7.832856   8.567584   3.295319   2.199244   1.084207
    26  C    5.450916   5.993382   3.669360   3.811511   2.644073
    27  N    4.986693   5.779013   1.480432   2.402298   2.376240
    28  H    6.653060   7.465403   1.083225   2.189273   3.069296
    29  H    5.819031   6.728666   1.082196   2.214439   3.316594
    30  H    6.615620   7.269683   2.589478   2.778951   2.152016
    31  H    4.391614   5.233663   2.024647   2.694974   2.595961
    32  O    4.523301   4.970244   4.105274   4.614946   3.677462
    33  O    6.381305   6.843294   4.713367   4.496298   3.053144
    34  H    7.119935   7.646108   4.672406   4.158003   2.631424
    35  Cu   4.106922   4.712153   3.128468   4.347413   4.208226
    36  Cl   6.241911   6.763863   3.643181   4.818423   4.885518
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.750410   0.000000
    23  C    3.222722   3.056374   0.000000
    24  H    2.326661   2.982482   2.163219   0.000000
    25  H    2.845191   2.362887   2.183606   1.760385   0.000000
    26  C    4.486889   4.519947   1.506980   2.811962   3.112898
    27  N    3.038089   3.234782   1.472493   2.819563   3.314118
    28  H    3.001460   2.346181   2.710267   3.911268   3.670480
    29  H    2.386874   2.847060   3.248557   3.726620   4.220754
    30  H    3.786761   3.088626   1.090459   3.040710   2.410107
    31  H    2.993407   3.701869   2.023077   2.632699   3.647980
    32  O    5.247935   5.388630   2.362894   3.788386   4.271746
    33  O    5.107514   5.104704   2.437629   3.032857   3.159608
    34  H    4.752139   4.647930   2.475230   2.638733   2.468471
    35  Cu   5.009982   5.036831   2.850146   4.622560   5.002577
    36  Cl   5.736466   5.050693   3.606002   5.684577   5.347952
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.420564   0.000000
    28  H    4.078368   2.081955   0.000000
    29  H    4.466494   2.104260   1.760617   0.000000
    30  H    2.080707   2.070148   2.533021   3.630974   0.000000
    31  H    2.610043   1.014426   2.891481   2.273502   2.901257
    32  O    1.212356   2.661366   4.470959   4.734816   2.827001
    33  O    1.311361   3.620030   5.130767   5.558550   2.873217
    34  H    1.908188   3.832104   5.088190   5.573212   2.852351
    35  Cu   2.961415   2.005467   3.212912   3.466773   3.007363
    36  Cl   4.091547   3.219236   3.010856   4.196659   3.013586
                   31         32         33         34         35
    31  H    0.000000
    32  O    2.749484   0.000000
    33  O    3.720296   2.186941   0.000000
    34  H    3.978516   3.002600   0.959748   0.000000
    35  Cu   2.429737   2.364508   4.249316   4.810870   0.000000
    36  Cl   4.098141   3.861508   5.197954   5.559261   2.266904
                   36
    36  Cl   0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.34D-06
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.123760    0.865984    0.957209
      2          6           0        2.709560    1.480866    0.863619
      3          6           0        4.026394   -0.523822    0.279157
      4          1           0        4.431944    0.779527    1.992687
      5          1           0        4.852310    1.485428    0.447012
      6          6           0        2.518893   -0.697749    0.128232
      7          1           0        4.471009   -1.308081    0.881030
      8          1           0        4.514692   -0.515291   -0.691301
      9          7           0        2.003539    0.655488   -0.142126
     10          1           0        2.699867    2.516296    0.552661
     11          1           0        2.172979    1.395707    1.801610
     12          1           0        2.359622    0.939425   -1.049161
     13          6           0        1.888705   -1.620480   -0.877046
     14          1           0        2.097831   -1.010817    1.084370
     15          8           0        0.786788   -1.337315   -1.318073
     16          8           0        2.466706   -2.729652   -1.236457
     17          1           0        3.336762   -2.850033   -0.847584
     18          6           0       -2.859401    0.156557   -1.622640
     19          6           0       -4.188859   -0.392803   -1.063966
     20          6           0       -3.892643   -0.785716    0.402034
     21          1           0       -4.525215   -1.255258   -1.627873
     22          1           0       -4.964962    0.361756   -1.122085
     23          6           0       -2.523801   -0.151211    0.643989
     24          1           0       -3.836232   -1.865509    0.509005
     25          1           0       -4.645847   -0.413203    1.087178
     26          6           0       -1.609854   -0.657410    1.730015
     27          7           0       -1.826443   -0.261880   -0.648172
     28          1           0       -2.856205    1.239180   -1.658589
     29          1           0       -2.605171   -0.225542   -2.602698
     30          1           0       -2.648318    0.913347    0.844770
     31          1           0       -1.645019   -1.246334   -0.812475
     32          8           0       -0.408137   -0.651182    1.569873
     33          8           0       -2.118465   -1.052133    2.872459
     34          1           0       -3.077625   -1.025241    2.892569
     35         29           0        0.026702    0.481255   -0.459757
     36         17           0       -0.536360    2.675880   -0.386007
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5201308      0.2366057      0.2195624
 Leave Link  202 at Thu Feb 24 17:44:20 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2162.9636643460 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2528
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.36D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     159
 GePol: Fraction of low-weight points (<1% of avg)   =       6.29%
 GePol: Cavity surface area                          =    338.199 Ang**2
 GePol: Cavity volume                                =    369.822 Ang**3
 Leave Link  301 at Thu Feb 24 17:44:20 2022, MaxMem=  1073741824 cpu:         0.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  3.37D-06  NBF=   484
 NBsUse=   482 1.00D-06 EigRej=  9.83D-07 NBFU=   482
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   482   482   482   482   482 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Thu Feb 24 17:44:21 2022, MaxMem=  1073741824 cpu:         4.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Feb 24 17:44:21 2022, MaxMem=  1073741824 cpu:         0.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-7572.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000002    0.000005    0.000004 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Leave Link  401 at Thu Feb 24 17:44:23 2022, MaxMem=  1073741824 cpu:         3.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      736627 IEndB=      736627 NGot=  1073741824 MDV=  1073259494
 LenX=  1073259494 LenY=  1073021838
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19172352.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.33D-15 for   2502.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.93D-15 for   2506   1051.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.11D-15 for   2502.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.25D-12 for   2281   2229.
 E= -2902.31417677189    
 DIIS: error= 1.93D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2902.31417677189     IErMin= 1 ErrMin= 1.93D-05
 ErrMax= 1.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 1.56D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.491 Goal=   None    Shift=    0.000
 Gap=     0.491 Goal=   None    Shift=    0.000
 RMSDP=1.02D-05 MaxDP=1.09D-03              OVMax= 1.01D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.87D-06    CP:  1.00D+00
 E= -2902.31417712075     Delta-E=       -0.000000348859 Rises=F Damp=F
 DIIS: error= 3.21D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2902.31417712075     IErMin= 2 ErrMin= 3.21D-06
 ErrMax= 3.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-08 BMatP= 1.56D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.754D-01 0.108D+01
 Coeff:     -0.754D-01 0.108D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.39D-06 MaxDP=1.12D-04 DE=-3.49D-07 OVMax= 2.45D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.51D-07    CP:  1.00D+00  1.10D+00
 E= -2902.31417713392     Delta-E=       -0.000000013172 Rises=F Damp=F
 DIIS: error= 6.13D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2902.31417713392     IErMin= 3 ErrMin= 6.13D-07
 ErrMax= 6.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-09 BMatP= 2.50D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.214D-01 0.170D+00 0.851D+00
 Coeff:     -0.214D-01 0.170D+00 0.851D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.83D-07 MaxDP=8.26D-05 DE=-1.32D-08 OVMax= 9.52D-06

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.48D-07    CP:  1.00D+00  1.11D+00  1.13D+00
 E= -2902.31417713422     Delta-E=       -0.000000000300 Rises=F Damp=F
 DIIS: error= 6.69D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.31417713422     IErMin= 3 ErrMin= 6.13D-07
 ErrMax= 6.69D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-09 BMatP= 3.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.686D-03-0.915D-01 0.504D+00 0.587D+00
 Coeff:      0.686D-03-0.915D-01 0.504D+00 0.587D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.83D-07 MaxDP=6.15D-05 DE=-3.00D-10 OVMax= 5.57D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.19D-07    CP:  1.00D+00  1.11D+00  1.21D+00  6.48D-01
 E= -2902.31417713480     Delta-E=       -0.000000000572 Rises=F Damp=F
 DIIS: error= 2.42D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.31417713480     IErMin= 5 ErrMin= 2.42D-07
 ErrMax= 2.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-11 BMatP= 2.76D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.832D-03-0.407D-01 0.172D+00 0.228D+00 0.640D+00
 Coeff:      0.832D-03-0.407D-01 0.172D+00 0.228D+00 0.640D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.61D-08 MaxDP=4.51D-06 DE=-5.72D-10 OVMax= 2.33D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.10D-08    CP:  1.00D+00  1.11D+00  1.23D+00  6.66D-01  9.90D-01
 E= -2902.31417713489     Delta-E=       -0.000000000092 Rises=F Damp=F
 DIIS: error= 2.12D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.31417713489     IErMin= 6 ErrMin= 2.12D-07
 ErrMax= 2.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-11 BMatP= 5.98D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.662D-04 0.783D-02-0.581D-01-0.602D-01 0.164D+00 0.946D+00
 Coeff:      0.662D-04 0.783D-02-0.581D-01-0.602D-01 0.164D+00 0.946D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.01D-08 MaxDP=1.50D-05 DE=-9.19D-11 OVMax= 3.54D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.07D-08    CP:  1.00D+00  1.11D+00  1.23D+00  6.46D-01  1.33D+00
                    CP:  1.66D+00
 E= -2902.31417713494     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 1.97D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.31417713494     IErMin= 7 ErrMin= 1.97D-07
 ErrMax= 1.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 2.17D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.277D-03 0.167D-01-0.765D-01-0.968D-01-0.185D+00 0.253D+00
 Coeff-Com:  0.109D+01
 Coeff:     -0.277D-03 0.167D-01-0.765D-01-0.968D-01-0.185D+00 0.253D+00
 Coeff:      0.109D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.56D-08 MaxDP=1.08D-05 DE=-5.46D-11 OVMax= 4.34D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.10D-08    CP:  1.00D+00  1.11D+00  1.23D+00  6.41D-01  1.61D+00
                    CP:  2.60D+00  1.64D+00
 E= -2902.31417713497     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 1.53D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.31417713497     IErMin= 8 ErrMin= 1.53D-07
 ErrMax= 1.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 1.51D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.311D-03 0.336D-02 0.145D-01 0.119D-02-0.360D+00-0.103D+01
 Coeff-Com:  0.881D+00 0.149D+01
 Coeff:     -0.311D-03 0.336D-02 0.145D-01 0.119D-02-0.360D+00-0.103D+01
 Coeff:      0.881D+00 0.149D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.65D-07 MaxDP=3.36D-05 DE=-2.55D-11 OVMax= 9.19D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.59D-08    CP:  1.00D+00  1.11D+00  1.23D+00  5.70D-01  2.32D+00
                    CP:  3.00D+00  3.00D+00  1.97D+00
 E= -2902.31417713503     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 9.47D-08 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.31417713503     IErMin= 9 ErrMin= 9.47D-08
 ErrMax= 9.47D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-12 BMatP= 1.16D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.186D-04-0.113D-01 0.710D-01 0.788D-01-0.909D-01-0.892D+00
 Coeff-Com: -0.267D+00 0.948D+00 0.116D+01
 Coeff:      0.186D-04-0.113D-01 0.710D-01 0.788D-01-0.909D-01-0.892D+00
 Coeff:     -0.267D+00 0.948D+00 0.116D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.40D-07 MaxDP=2.43D-05 DE=-6.55D-11 OVMax= 9.05D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.28D-08    CP:  1.00D+00  1.11D+00  1.23D+00  5.34D-01  2.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.42D+00
 E= -2902.31417713502     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 2.79D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin= 9 EnMin= -2902.31417713503     IErMin=10 ErrMin= 2.79D-08
 ErrMax= 2.79D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-12 BMatP= 5.21D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.117D-03-0.671D-02 0.294D-01 0.380D-01 0.822D-01-0.842D-01
 Coeff-Com: -0.425D+00-0.568D-01 0.573D+00 0.850D+00
 Coeff:      0.117D-03-0.671D-02 0.294D-01 0.380D-01 0.822D-01-0.842D-01
 Coeff:     -0.425D+00-0.568D-01 0.573D+00 0.850D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.69D-08 MaxDP=1.09D-05 DE= 1.46D-11 OVMax= 3.34D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.64D-08    CP:  1.00D+00  1.11D+00  1.23D+00  5.09D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.96D+00  1.38D+00
 E= -2902.31417713510     Delta-E=       -0.000000000085 Rises=F Damp=F
 DIIS: error= 1.13D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2902.31417713510     IErMin=11 ErrMin= 1.13D-08
 ErrMax= 1.13D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-13 BMatP= 1.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.719D-06 0.162D-02-0.105D-01-0.117D-01 0.161D-01 0.133D+00
 Coeff-Com:  0.490D-01-0.165D+00-0.161D+00 0.614D-02 0.114D+01
 Coeff:     -0.719D-06 0.162D-02-0.105D-01-0.117D-01 0.161D-01 0.133D+00
 Coeff:      0.490D-01-0.165D+00-0.161D+00 0.614D-02 0.114D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=9.57D-09 MaxDP=1.57D-06 DE=-8.55D-11 OVMax= 5.27D-07

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.13D-09    CP:  1.00D+00  1.11D+00  1.23D+00  5.06D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.45D+00
                    CP:  1.31D+00
 E= -2902.31417713505     Delta-E=        0.000000000053 Rises=F Damp=F
 DIIS: error= 9.12D-09 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2902.31417713510     IErMin=12 ErrMin= 9.12D-09
 ErrMax= 9.12D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-14 BMatP= 1.30D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.172D-04 0.151D-02-0.776D-02-0.931D-02-0.567D-02 0.547D-01
 Coeff-Com:  0.792D-01-0.532D-01-0.127D+00-0.117D+00 0.387D+00 0.798D+00
 Coeff:     -0.172D-04 0.151D-02-0.776D-02-0.931D-02-0.567D-02 0.547D-01
 Coeff:      0.792D-01-0.532D-01-0.127D+00-0.117D+00 0.387D+00 0.798D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.43D-09 MaxDP=1.44D-07 DE= 5.28D-11 OVMax= 1.86D-07

 Error on total polarization charges =  0.01496
 SCF Done:  E(UBHandHLYP) =  -2902.31417714     A.U. after   12 cycles
            NFock= 12  Conv=0.14D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892814241911D+03 PE=-1.118836123182D+04 EE= 3.230269148425D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Thu Feb 24 17:56:22 2022, MaxMem=  1073741824 cpu:      2876.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   482
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    482 NOA=    85 NOB=    84 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.84839910D+02


 **** Warning!!: The largest beta MO coefficient is  0.85353841D+02

 Leave Link  801 at Thu Feb 24 17:56:22 2022, MaxMem=  1073741824 cpu:         0.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Thu Feb 24 17:56:23 2022, MaxMem=  1073741824 cpu:         2.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Feb 24 17:56:24 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     252
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Feb 24 18:31:53 2022, MaxMem=  1073741824 cpu:      8514.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740496 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.72D-14 1.00D-09 XBig12= 1.51D+02 2.90D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.72D-14 1.00D-09 XBig12= 1.27D+01 8.54D-01.
    108 vectors produced by pass  2 Test12= 6.72D-14 1.00D-09 XBig12= 3.16D-01 1.65D-01.
    108 vectors produced by pass  3 Test12= 6.72D-14 1.00D-09 XBig12= 4.77D-03 5.30D-03.
    108 vectors produced by pass  4 Test12= 6.72D-14 1.00D-09 XBig12= 6.16D-05 6.88D-04.
    108 vectors produced by pass  5 Test12= 6.72D-14 1.00D-09 XBig12= 5.35D-07 5.00D-05.
    106 vectors produced by pass  6 Test12= 6.72D-14 1.00D-09 XBig12= 4.91D-09 4.64D-06.
     39 vectors produced by pass  7 Test12= 6.72D-14 1.00D-09 XBig12= 4.44D-11 4.43D-07.
      3 vectors produced by pass  8 Test12= 6.72D-14 1.00D-09 XBig12= 3.47D-13 3.72D-08.
      3 vectors produced by pass  9 Test12= 6.72D-14 1.00D-09 XBig12= 7.32D-15 4.15D-09.
      3 vectors produced by pass 10 Test12= 6.72D-14 1.00D-09 XBig12= 1.36D-14 1.02D-08.
      1 vectors produced by pass 11 Test12= 6.72D-14 1.00D-09 XBig12= 2.18D-16 1.33D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   803 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      205.23 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Feb 24 21:06:12 2022, MaxMem=  1073741824 cpu:     37033.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     252
 Leave Link  701 at Thu Feb 24 21:06:53 2022, MaxMem=  1073741824 cpu:       163.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Feb 24 21:06:53 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Feb 24 21:32:07 2022, MaxMem=  1073741824 cpu:      6056.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 9.12593557D-01-3.01174186D+00 2.94050456D-01
 Polarizability= 2.29382463D+02-4.83281009D+00 2.00118005D+02
                 5.60481270D+00 2.81289459D-01 1.86204293D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000003152   -0.000004117    0.000009918
      2        6           0.000003835   -0.000002277    0.000008535
      3        6          -0.000000144   -0.000005395    0.000006849
      4        1           0.000004969   -0.000002394    0.000010324
      5        1           0.000003070   -0.000006225    0.000012599
      6        6          -0.000000661   -0.000003519    0.000003635
      7        1          -0.000000138   -0.000004779    0.000006052
      8        1          -0.000001956   -0.000008110    0.000007787
      9        7           0.000000754   -0.000003379    0.000005497
     10        1           0.000004752   -0.000002907    0.000010677
     11        1           0.000005494    0.000000457    0.000007355
     12        1          -0.000000536   -0.000005750    0.000006757
     13        6          -0.000003900   -0.000004724    0.000000534
     14        1           0.000000679   -0.000000928    0.000002199
     15        8          -0.000004337   -0.000004038   -0.000000942
     16        8          -0.000006180   -0.000006292   -0.000000691
     17        1          -0.000005618   -0.000006733    0.000000703
     18        6          -0.000002746    0.000000569   -0.000004727
     19        6          -0.000002482    0.000003653   -0.000008370
     20        6          -0.000000282    0.000006277   -0.000008632
     21        1          -0.000004790    0.000002964   -0.000010803
     22        1          -0.000001504    0.000004650   -0.000008260
     23        6           0.000001076    0.000004809   -0.000004727
     24        1          -0.000001640    0.000006424   -0.000010772
     25        1           0.000001542    0.000008792   -0.000009277
     26        6           0.000002414    0.000005752   -0.000004064
     27        7          -0.000001532    0.000001132   -0.000003641
     28        1          -0.000001254    0.000000493   -0.000002459
     29        1          -0.000005146   -0.000001835   -0.000005038
     30        1           0.000002996    0.000005409   -0.000002743
     31        1          -0.000003240    0.000000512   -0.000005352
     32        8           0.000002104    0.000003694   -0.000001783
     33        8           0.000003989    0.000008874   -0.000005840
     34        1           0.000004066    0.000010296   -0.000007594
     35       29          -0.000000034   -0.000001181    0.000001401
     36       17           0.000003226   -0.000000174    0.000004895
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000012599 RMS     0.000005160
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Feb 24 21:32:07 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000000037 RMS     0.000000007
 Search for a local minimum.
 Step number   2 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .71068D-08 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -8.40D-09 DEPred=-9.80D-09 R= 8.57D-01
 Trust test= 8.57D-01 RLast= 4.02D-03 DXMaxT set to 3.00D-01
 ITU=  0  0
     Eigenvalues ---    0.00049   0.00057   0.00090   0.00315   0.00475
     Eigenvalues ---    0.00501   0.00663   0.00835   0.01242   0.01303
     Eigenvalues ---    0.01424   0.01601   0.01742   0.02032   0.02358
     Eigenvalues ---    0.02616   0.02760   0.03546   0.03826   0.04174
     Eigenvalues ---    0.04186   0.04203   0.04266   0.04389   0.04409
     Eigenvalues ---    0.04588   0.04593   0.04747   0.04800   0.05188
     Eigenvalues ---    0.05220   0.05402   0.05470   0.05727   0.05949
     Eigenvalues ---    0.06105   0.06417   0.06434   0.06580   0.06635
     Eigenvalues ---    0.06670   0.06711   0.06746   0.06768   0.07223
     Eigenvalues ---    0.07317   0.08151   0.08539   0.09294   0.09500
     Eigenvalues ---    0.10343   0.10407   0.10685   0.10923   0.12604
     Eigenvalues ---    0.13169   0.17004   0.17047   0.17635   0.20629
     Eigenvalues ---    0.21153   0.22421   0.23844   0.24017   0.24260
     Eigenvalues ---    0.24352   0.25355   0.25520   0.25712   0.25973
     Eigenvalues ---    0.26573   0.28630   0.30228   0.30306   0.32051
     Eigenvalues ---    0.32529   0.34613   0.35216   0.35601   0.35681
     Eigenvalues ---    0.35777   0.36035   0.36088   0.36447   0.36592
     Eigenvalues ---    0.36610   0.36658   0.36784   0.36823   0.37308
     Eigenvalues ---    0.37479   0.38588   0.41869   0.45585   0.45740
     Eigenvalues ---    0.51199   0.54717   0.55677   0.56062   0.70378
     Eigenvalues ---    0.87601   0.90252
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     2    1
 RFO step:  Lambda=-3.64933997D-14.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  8.40D-09 SmlDif=  1.00D-05
 RMS Error=  0.3692857590D-07 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.99903    0.00097
 Iteration  1 RMS(Cart)=  0.00000124 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ITry= 1 IFail=0 DXMaxC= 6.90D-06 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91949   0.00000   0.00000   0.00000   0.00000   2.91949
    R2        2.92804   0.00000   0.00000   0.00000   0.00000   2.92804
    R3        2.04812   0.00000   0.00000   0.00000   0.00000   2.04812
    R4        2.04824   0.00000   0.00000   0.00000   0.00000   2.04824
    R5        2.79733   0.00000   0.00000   0.00000   0.00000   2.79733
    R6        2.04309   0.00000   0.00000   0.00000   0.00000   2.04309
    R7        2.04841   0.00000   0.00000   0.00000   0.00000   2.04841
    R8        2.88181   0.00000   0.00000   0.00000   0.00000   2.88181
    R9        2.04841   0.00000   0.00000   0.00000   0.00000   2.04841
   R10        2.05303   0.00000   0.00000   0.00000   0.00000   2.05303
   R11        2.78370   0.00000   0.00000   0.00000   0.00000   2.78370
   R12        2.84035   0.00000   0.00000   0.00000   0.00000   2.84035
   R13        2.06102   0.00000   0.00000   0.00000   0.00000   2.06102
   R14        1.91798   0.00000   0.00000   0.00000   0.00000   1.91798
   R15        3.79789   0.00000   0.00000   0.00000   0.00000   3.79790
   R16        2.30586   0.00000   0.00000   0.00000   0.00000   2.30586
   R17        2.45920   0.00000   0.00000   0.00000   0.00000   2.45920
   R18        1.81523   0.00000   0.00000   0.00000   0.00000   1.81523
   R19        2.91617   0.00000   0.00000   0.00000   0.00000   2.91617
   R20        2.79761   0.00000   0.00000   0.00000   0.00000   2.79761
   R21        2.04700   0.00000   0.00000   0.00000   0.00000   2.04700
   R22        2.04505   0.00000   0.00000   0.00000   0.00000   2.04505
   R23        2.92223   0.00000   0.00000   0.00000   0.00000   2.92223
   R24        2.04837   0.00000   0.00000   0.00000   0.00000   2.04837
   R25        2.04848   0.00000   0.00000   0.00000   0.00000   2.04848
   R26        2.88755   0.00000   0.00000   0.00000   0.00000   2.88755
   R27        2.05327   0.00000   0.00000   0.00000   0.00000   2.05327
   R28        2.04885   0.00000   0.00000   0.00000   0.00000   2.04885
   R29        2.84778   0.00000   0.00000   0.00000   0.00000   2.84778
   R30        2.78261   0.00000   0.00000   0.00000   0.00000   2.78261
   R31        2.06067   0.00000   0.00000   0.00000   0.00000   2.06067
   R32        2.29102   0.00000   0.00000   0.00000   0.00000   2.29102
   R33        2.47811   0.00000   0.00000   0.00000   0.00000   2.47811
   R34        1.91699   0.00000   0.00000   0.00000   0.00000   1.91699
   R35        3.78978   0.00000   0.00000   0.00000   0.00000   3.78978
   R36        1.81366   0.00000   0.00000   0.00000   0.00000   1.81366
   R37        4.28383   0.00000   0.00000   0.00000   0.00000   4.28383
    A1        1.84727   0.00000   0.00000   0.00000   0.00000   1.84727
    A2        1.92828   0.00000   0.00000   0.00000   0.00000   1.92828
    A3        1.93833   0.00000   0.00000   0.00000   0.00000   1.93833
    A4        1.94379   0.00000   0.00000   0.00000   0.00000   1.94379
    A5        1.92716   0.00000   0.00000   0.00000   0.00000   1.92716
    A6        1.87987   0.00000   0.00000   0.00000   0.00000   1.87987
    A7        1.82951   0.00000   0.00000   0.00000   0.00000   1.82951
    A8        1.98974   0.00000   0.00000   0.00000   0.00000   1.98974
    A9        1.94920   0.00000   0.00000   0.00000   0.00000   1.94920
   A10        1.91167   0.00000   0.00000   0.00000   0.00000   1.91167
   A11        1.88391   0.00000   0.00000   0.00000   0.00000   1.88391
   A12        1.89619   0.00000   0.00000   0.00000   0.00000   1.89619
   A13        1.78005   0.00000   0.00000   0.00000   0.00000   1.78005
   A14        1.96081   0.00000   0.00000   0.00000   0.00000   1.96081
   A15        1.93437   0.00000   0.00000   0.00000   0.00000   1.93437
   A16        1.95833   0.00000   0.00000   0.00000   0.00000   1.95833
   A17        1.93563   0.00000   0.00000   0.00000   0.00000   1.93563
   A18        1.89369   0.00000   0.00000   0.00000   0.00000   1.89369
   A19        1.83302   0.00000   0.00000   0.00000   0.00000   1.83302
   A20        2.15397   0.00000   0.00000   0.00000   0.00000   2.15397
   A21        1.90458   0.00000   0.00000   0.00000   0.00000   1.90458
   A22        1.86976   0.00000   0.00000   0.00000   0.00000   1.86976
   A23        1.86453   0.00000   0.00000   0.00000   0.00000   1.86453
   A24        1.82167   0.00000   0.00000   0.00000   0.00000   1.82167
   A25        1.79329   0.00000   0.00000   0.00000   0.00000   1.79329
   A26        1.85862   0.00000   0.00000   0.00000   0.00000   1.85862
   A27        2.24574   0.00000   0.00000   0.00000   0.00000   2.24574
   A28        1.87368   0.00000   0.00000   0.00000   0.00000   1.87368
   A29        1.86867   0.00000   0.00000   0.00000   0.00000   1.86867
   A30        1.80092   0.00000   0.00000   0.00000   0.00000   1.80092
   A31        2.06906   0.00000   0.00000   0.00000   0.00000   2.06906
   A32        2.11969   0.00000   0.00000   0.00000   0.00000   2.11969
   A33        2.09332   0.00000   0.00000   0.00000   0.00000   2.09332
   A34        1.97937   0.00000   0.00000   0.00000   0.00000   1.97937
   A35        1.83609   0.00000   0.00000   0.00000   0.00000   1.83609
   A36        1.95019   0.00000   0.00000   0.00000   0.00000   1.95019
   A37        1.98729   0.00000   0.00000   0.00000   0.00000   1.98729
   A38        1.87787   0.00000   0.00000   0.00000   0.00000   1.87787
   A39        1.90964   0.00000   0.00000   0.00000   0.00000   1.90964
   A40        1.89878   0.00000   0.00000   0.00000   0.00000   1.89878
   A41        1.84278   0.00000   0.00000   0.00000   0.00000   1.84278
   A42        1.94147   0.00000   0.00000   0.00000   0.00000   1.94147
   A43        1.92793   0.00000   0.00000   0.00000   0.00000   1.92793
   A44        1.92887   0.00000   0.00000   0.00000   0.00000   1.92887
   A45        1.94425   0.00000   0.00000   0.00000   0.00000   1.94425
   A46        1.87946   0.00000   0.00000   0.00000   0.00000   1.87946
   A47        1.78872   0.00000   0.00000   0.00000   0.00000   1.78872
   A48        1.93455   0.00000   0.00000   0.00000   0.00000   1.93455
   A49        1.95920   0.00000   0.00000   0.00000   0.00000   1.95920
   A50        1.92897   0.00000   0.00000   0.00000   0.00000   1.92897
   A51        1.96016   0.00000   0.00000   0.00000   0.00000   1.96016
   A52        1.89157   0.00000   0.00000   0.00000   0.00000   1.89157
   A53        2.11522   0.00000   0.00000   0.00000   0.00000   2.11522
   A54        1.82770   0.00000   0.00000   0.00000   0.00000   1.82770
   A55        1.90948   0.00000   0.00000   0.00000   0.00000   1.90948
   A56        1.89646   0.00000   0.00000   0.00000   0.00000   1.89646
   A57        1.83847   0.00000   0.00000   0.00000   0.00000   1.83847
   A58        1.86401   0.00000   0.00000   0.00000   0.00000   1.86401
   A59        2.09929   0.00000   0.00000   0.00000   0.00000   2.09929
   A60        2.08716   0.00000   0.00000   0.00000   0.00000   2.08716
   A61        2.09563   0.00000   0.00000   0.00000   0.00000   2.09563
   A62        1.79870   0.00000   0.00000   0.00000   0.00000   1.79870
   A63        1.86760   0.00000   0.00000   0.00000   0.00000   1.86761
   A64        2.21661   0.00000   0.00000   0.00000   0.00000   2.21661
   A65        1.87524   0.00000   0.00000   0.00000   0.00000   1.87525
   A66        1.90427   0.00000   0.00000   0.00000   0.00000   1.90427
   A67        1.78192   0.00000   0.00000   0.00000   0.00000   1.78192
   A68        1.97951   0.00000   0.00000   0.00000   0.00000   1.97951
   A69        2.84345   0.00000   0.00000   0.00000   0.00000   2.84345
   A70        1.72667   0.00000   0.00000   0.00000   0.00000   1.72667
   A71        1.70346   0.00000   0.00000   0.00000   0.00000   1.70346
    D1       -0.26617   0.00000   0.00000   0.00000   0.00000  -0.26617
    D2       -2.35642   0.00000   0.00000   0.00000   0.00000  -2.35641
    D3        1.76926   0.00000   0.00000   0.00000   0.00000   1.76926
    D4       -2.37255   0.00000   0.00000   0.00000   0.00000  -2.37254
    D5        1.82040   0.00000   0.00000   0.00000   0.00000   1.82040
    D6       -0.33711   0.00000   0.00000   0.00000   0.00000  -0.33711
    D7        1.82573   0.00000   0.00000   0.00000   0.00000   1.82574
    D8       -0.26451   0.00000   0.00000   0.00000   0.00000  -0.26451
    D9       -2.42202   0.00000   0.00000   0.00000   0.00000  -2.42202
   D10       -0.20048   0.00000   0.00000   0.00000   0.00000  -0.20049
   D11       -2.30066   0.00000   0.00000   0.00000   0.00000  -2.30066
   D12        1.86081   0.00000   0.00000   0.00000   0.00000   1.86080
   D13        1.89577   0.00000   0.00000   0.00000   0.00000   1.89577
   D14       -0.20440   0.00000   0.00000   0.00000   0.00000  -0.20440
   D15       -2.32612   0.00000   0.00000   0.00000   0.00000  -2.32612
   D16       -2.29970   0.00000   0.00000   0.00000   0.00000  -2.29970
   D17        1.88332   0.00000   0.00000   0.00000   0.00000   1.88331
   D18       -0.23841   0.00000   0.00000   0.00000   0.00000  -0.23841
   D19        0.64504   0.00000   0.00000   0.00000   0.00000   0.64504
   D20       -1.32195   0.00000   0.00000   0.00000   0.00000  -1.32195
   D21        2.81806   0.00000   0.00000   0.00000   0.00000   2.81806
   D22        2.78670   0.00000   0.00000   0.00000   0.00000   2.78670
   D23        0.81971   0.00000   0.00000   0.00000   0.00000   0.81971
   D24       -1.32346   0.00000   0.00000   0.00000   0.00000  -1.32347
   D25       -1.43483   0.00000   0.00000   0.00000   0.00000  -1.43483
   D26        2.88136   0.00000   0.00000   0.00000   0.00000   2.88136
   D27        0.73819   0.00000   0.00000   0.00000   0.00000   0.73818
   D28        0.60780   0.00000   0.00000   0.00000   0.00000   0.60780
   D29        2.75190   0.00000   0.00000   0.00000   0.00000   2.75190
   D30       -1.38584   0.00000   0.00000   0.00000   0.00000  -1.38584
   D31        2.70971   0.00000   0.00000   0.00000   0.00000   2.70971
   D32       -1.42938   0.00000   0.00000   0.00000   0.00000  -1.42938
   D33        0.71607   0.00000   0.00000   0.00000   0.00000   0.71607
   D34       -1.45259   0.00000   0.00000   0.00000   0.00000  -1.45258
   D35        0.69151   0.00000   0.00000   0.00000   0.00000   0.69151
   D36        2.83696   0.00000   0.00000   0.00000   0.00000   2.83696
   D37       -0.79523   0.00000   0.00000   0.00000   0.00000  -0.79523
   D38        1.16063   0.00000   0.00000   0.00000   0.00000   1.16063
   D39        3.08466   0.00000   0.00000   0.00000   0.00000   3.08466
   D40       -3.11291   0.00000   0.00000   0.00000   0.00000  -3.11291
   D41       -1.15704   0.00000   0.00000   0.00000   0.00000  -1.15704
   D42        0.76698   0.00000   0.00000   0.00000   0.00000   0.76698
   D43        1.22625   0.00000   0.00000   0.00000   0.00000   1.22625
   D44       -3.10107   0.00000   0.00000   0.00000   0.00000  -3.10107
   D45       -1.17705   0.00000   0.00000   0.00000   0.00000  -1.17705
   D46       -2.62857   0.00000   0.00000   0.00000   0.00000  -2.62857
   D47        0.56396   0.00000   0.00000   0.00000   0.00000   0.56396
   D48       -0.50118   0.00000   0.00000   0.00000   0.00000  -0.50118
   D49        2.69135   0.00000   0.00000   0.00000   0.00000   2.69135
   D50        1.47215   0.00000   0.00000   0.00000   0.00000   1.47215
   D51       -1.61851   0.00000   0.00000   0.00000   0.00000  -1.61851
   D52       -2.09043   0.00000   0.00000   0.00000   0.00000  -2.09043
   D53        0.79439   0.00000   0.00000   0.00000   0.00000   0.79440
   D54        0.05242   0.00000   0.00000   0.00000   0.00000   0.05242
   D55        2.93724   0.00000   0.00000   0.00000   0.00000   2.93725
   D56        2.02644   0.00000   0.00000   0.00000   0.00000   2.02644
   D57       -1.37192   0.00000   0.00000   0.00000   0.00000  -1.37192
   D58       -0.07155   0.00000   0.00000   0.00000   0.00000  -0.07155
   D59        3.12168   0.00000   0.00000   0.00000   0.00000   3.12168
   D60        0.25311   0.00000   0.00000   0.00000   0.00000   0.25311
   D61       -1.83983   0.00000   0.00000   0.00000   0.00000  -1.83983
   D62        2.35716   0.00000   0.00000   0.00000   0.00000   2.35715
   D63       -1.77946   0.00000   0.00000   0.00000   0.00000  -1.77946
   D64        2.41078   0.00000   0.00000   0.00000   0.00000   2.41078
   D65        0.32458   0.00000   0.00000   0.00000   0.00000   0.32458
   D66        2.34386   0.00000   0.00000   0.00000   0.00000   2.34386
   D67        0.25092   0.00000   0.00000   0.00000   0.00000   0.25092
   D68       -1.83528   0.00000   0.00000   0.00000   0.00000  -1.83528
   D69       -0.63256   0.00000   0.00000   0.00000   0.00000  -0.63256
   D70        1.34184   0.00000   0.00000   0.00000   0.00000   1.34184
   D71       -2.84129   0.00000   0.00000   0.00000   0.00000  -2.84129
   D72        1.44892   0.00000   0.00000   0.00000   0.00000   1.44892
   D73       -2.85987   0.00000   0.00000   0.00000   0.00000  -2.85987
   D74       -0.75981   0.00000   0.00000   0.00000   0.00000  -0.75981
   D75       -2.77409   0.00000   0.00000   0.00000   0.00000  -2.77409
   D76       -0.79970   0.00000   0.00000   0.00000   0.00000  -0.79969
   D77        1.30037   0.00000   0.00000   0.00000   0.00000   1.30037
   D78        0.20720   0.00000   0.00000   0.00000   0.00000   0.20720
   D79       -1.85119   0.00000   0.00000   0.00000   0.00000  -1.85119
   D80        2.31399   0.00000   0.00000   0.00000   0.00000   2.31399
   D81        2.30841   0.00000   0.00000   0.00000   0.00000   2.30841
   D82        0.25002   0.00000   0.00000   0.00000   0.00000   0.25003
   D83       -1.86798   0.00000   0.00000   0.00000   0.00000  -1.86798
   D84       -1.88614   0.00000   0.00000   0.00000   0.00000  -1.88614
   D85        2.33866   0.00000   0.00000   0.00000   0.00000   2.33866
   D86        0.22065   0.00000   0.00000   0.00000   0.00000   0.22065
   D87       -2.75245   0.00000   0.00000   0.00000   0.00000  -2.75245
   D88       -0.60435   0.00000   0.00000   0.00000   0.00000  -0.60435
   D89        1.38822   0.00000   0.00000   0.00000   0.00000   1.38822
   D90       -0.69011   0.00000   0.00000   0.00000   0.00000  -0.69011
   D91        1.45799   0.00000   0.00000   0.00000   0.00000   1.45799
   D92       -2.83263   0.00000   0.00000   0.00000   0.00000  -2.83263
   D93        1.42461   0.00000   0.00000   0.00000   0.00000   1.42461
   D94       -2.71048   0.00000   0.00000   0.00000   0.00000  -2.71048
   D95       -0.71791   0.00000   0.00000   0.00000   0.00000  -0.71791
   D96        2.53761   0.00000   0.00000   0.00000   0.00000   2.53761
   D97       -0.65444   0.00000   0.00000   0.00000   0.00000  -0.65444
   D98        0.42233   0.00000   0.00000   0.00000   0.00000   0.42233
   D99       -2.76972   0.00000   0.00000   0.00000   0.00000  -2.76972
   D100      -1.56975   0.00000   0.00000   0.00000   0.00000  -1.56975
   D101       1.52138   0.00000   0.00000   0.00000   0.00000   1.52138
   D102       0.78073   0.00000   0.00000   0.00000   0.00000   0.78073
   D103      -1.18808   0.00000   0.00000   0.00000   0.00000  -1.18808
   D104      -3.10719   0.00000   0.00000   0.00000   0.00000  -3.10719
   D105       3.06428   0.00000   0.00000   0.00000   0.00000   3.06428
   D106       1.09548   0.00000   0.00000   0.00000   0.00000   1.09548
   D107      -0.82364   0.00000   0.00000   0.00000   0.00000  -0.82364
   D108      -1.24361   0.00000   0.00000   0.00000   0.00000  -1.24361
   D109       3.07077   0.00000   0.00000   0.00000   0.00000   3.07077
   D110       1.15166   0.00000   0.00000   0.00000   0.00000   1.15166
   D111       0.05828   0.00000   0.00000   0.00000   0.00000   0.05828
   D112      -3.13367   0.00000   0.00000   0.00000   0.00000  -3.13367
   D113      -2.51875   0.00000   0.00000   0.00000   0.00000  -2.51875
   D114       0.87873   0.00000   0.00000   0.00000   0.00000   0.87873
   D115       1.59870   0.00000   0.00000   0.00000   0.00000   1.59870
   D116      -1.28701   0.00000   0.00000   0.00000   0.00000  -1.28701
   D117      -0.38219   0.00000   0.00000   0.00000   0.00000  -0.38219
   D118       3.01529   0.00000   0.00000   0.00000   0.00000   3.01529
         Item               Value     Threshold  Converged?
 Maximum Force            0.000000     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000007     0.001800     YES
 RMS     Displacement     0.000001     0.001200     YES
 Predicted change in Energy=-1.541002D-13
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5449         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.5494         -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.0838         -DE/DX =    0.0                 !
 ! R4    R(1,5)                  1.0839         -DE/DX =    0.0                 !
 ! R5    R(2,9)                  1.4803         -DE/DX =    0.0                 !
 ! R6    R(2,10)                 1.0812         -DE/DX =    0.0                 !
 ! R7    R(2,11)                 1.084          -DE/DX =    0.0                 !
 ! R8    R(3,6)                  1.525          -DE/DX =    0.0                 !
 ! R9    R(3,7)                  1.084          -DE/DX =    0.0                 !
 ! R10   R(3,8)                  1.0864         -DE/DX =    0.0                 !
 ! R11   R(6,9)                  1.4731         -DE/DX =    0.0                 !
 ! R12   R(6,13)                 1.503          -DE/DX =    0.0                 !
 ! R13   R(6,14)                 1.0906         -DE/DX =    0.0                 !
 ! R14   R(9,12)                 1.015          -DE/DX =    0.0                 !
 ! R15   R(9,35)                 2.0098         -DE/DX =    0.0                 !
 ! R16   R(13,15)                1.2202         -DE/DX =    0.0                 !
 ! R17   R(13,16)                1.3014         -DE/DX =    0.0                 !
 ! R18   R(16,17)                0.9606         -DE/DX =    0.0                 !
 ! R19   R(18,19)                1.5432         -DE/DX =    0.0                 !
 ! R20   R(18,27)                1.4804         -DE/DX =    0.0                 !
 ! R21   R(18,28)                1.0832         -DE/DX =    0.0                 !
 ! R22   R(18,29)                1.0822         -DE/DX =    0.0                 !
 ! R23   R(19,20)                1.5464         -DE/DX =    0.0                 !
 ! R24   R(19,21)                1.084          -DE/DX =    0.0                 !
 ! R25   R(19,22)                1.084          -DE/DX =    0.0                 !
 ! R26   R(20,23)                1.528          -DE/DX =    0.0                 !
 ! R27   R(20,24)                1.0865         -DE/DX =    0.0                 !
 ! R28   R(20,25)                1.0842         -DE/DX =    0.0                 !
 ! R29   R(23,26)                1.507          -DE/DX =    0.0                 !
 ! R30   R(23,27)                1.4725         -DE/DX =    0.0                 !
 ! R31   R(23,30)                1.0905         -DE/DX =    0.0                 !
 ! R32   R(26,32)                1.2124         -DE/DX =    0.0                 !
 ! R33   R(26,33)                1.3114         -DE/DX =    0.0                 !
 ! R34   R(27,31)                1.0144         -DE/DX =    0.0                 !
 ! R35   R(27,35)                2.0055         -DE/DX =    0.0                 !
 ! R36   R(33,34)                0.9597         -DE/DX =    0.0                 !
 ! R37   R(35,36)                2.2669         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              105.8406         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              110.482          -DE/DX =    0.0                 !
 ! A3    A(2,1,5)              111.0582         -DE/DX =    0.0                 !
 ! A4    A(3,1,4)              111.371          -DE/DX =    0.0                 !
 ! A5    A(3,1,5)              110.4184         -DE/DX =    0.0                 !
 ! A6    A(4,1,5)              107.7086         -DE/DX =    0.0                 !
 ! A7    A(1,2,9)              104.823          -DE/DX =    0.0                 !
 ! A8    A(1,2,10)             114.0038         -DE/DX =    0.0                 !
 ! A9    A(1,2,11)             111.681          -DE/DX =    0.0                 !
 ! A10   A(9,2,10)             109.5304         -DE/DX =    0.0                 !
 ! A11   A(9,2,11)             107.9403         -DE/DX =    0.0                 !
 ! A12   A(10,2,11)            108.6437         -DE/DX =    0.0                 !
 ! A13   A(1,3,6)              101.9893         -DE/DX =    0.0                 !
 ! A14   A(1,3,7)              112.3464         -DE/DX =    0.0                 !
 ! A15   A(1,3,8)              110.8311         -DE/DX =    0.0                 !
 ! A16   A(6,3,7)              112.2039         -DE/DX =    0.0                 !
 ! A17   A(6,3,8)              110.9035         -DE/DX =    0.0                 !
 ! A18   A(7,3,8)              108.5003         -DE/DX =    0.0                 !
 ! A19   A(3,6,9)              105.0243         -DE/DX =    0.0                 !
 ! A20   A(3,6,13)             123.4133         -DE/DX =    0.0                 !
 ! A21   A(3,6,14)             109.1241         -DE/DX =    0.0                 !
 ! A22   A(9,6,13)             107.1294         -DE/DX =    0.0                 !
 ! A23   A(9,6,14)             106.8299         -DE/DX =    0.0                 !
 ! A24   A(13,6,14)            104.3742         -DE/DX =    0.0                 !
 ! A25   A(2,9,6)              102.748          -DE/DX =    0.0                 !
 ! A26   A(2,9,12)             106.4912         -DE/DX =    0.0                 !
 ! A27   A(2,9,35)             128.6716         -DE/DX =    0.0                 !
 ! A28   A(6,9,12)             107.3541         -DE/DX =    0.0                 !
 ! A29   A(6,9,35)             107.0667         -DE/DX =    0.0                 !
 ! A30   A(12,9,35)            103.1854         -DE/DX =    0.0                 !
 ! A31   A(6,13,15)            118.5483         -DE/DX =    0.0                 !
 ! A32   A(6,13,16)            121.4492         -DE/DX =    0.0                 !
 ! A33   A(15,13,16)           119.9382         -DE/DX =    0.0                 !
 ! A34   A(13,16,17)           113.4097         -DE/DX =    0.0                 !
 ! A35   A(19,18,27)           105.2002         -DE/DX =    0.0                 !
 ! A36   A(19,18,28)           111.7374         -DE/DX =    0.0                 !
 ! A37   A(19,18,29)           113.8632         -DE/DX =    0.0                 !
 ! A38   A(27,18,28)           107.5943         -DE/DX =    0.0                 !
 ! A39   A(27,18,29)           109.4145         -DE/DX =    0.0                 !
 ! A40   A(28,18,29)           108.792          -DE/DX =    0.0                 !
 ! A41   A(18,19,20)           105.5833         -DE/DX =    0.0                 !
 ! A42   A(18,19,21)           111.2379         -DE/DX =    0.0                 !
 ! A43   A(18,19,22)           110.4624         -DE/DX =    0.0                 !
 ! A44   A(20,19,21)           110.5159         -DE/DX =    0.0                 !
 ! A45   A(20,19,22)           111.3976         -DE/DX =    0.0                 !
 ! A46   A(21,19,22)           107.6852         -DE/DX =    0.0                 !
 ! A47   A(19,20,23)           102.4863         -DE/DX =    0.0                 !
 ! A48   A(19,20,24)           110.8416         -DE/DX =    0.0                 !
 ! A49   A(19,20,25)           112.2539         -DE/DX =    0.0                 !
 ! A50   A(23,20,24)           110.522          -DE/DX =    0.0                 !
 ! A51   A(23,20,25)           112.3089         -DE/DX =    0.0                 !
 ! A52   A(24,20,25)           108.3789         -DE/DX =    0.0                 !
 ! A53   A(20,23,26)           121.1932         -DE/DX =    0.0                 !
 ! A54   A(20,23,27)           104.7197         -DE/DX =    0.0                 !
 ! A55   A(20,23,30)           109.4051         -DE/DX =    0.0                 !
 ! A56   A(26,23,27)           108.6593         -DE/DX =    0.0                 !
 ! A57   A(26,23,30)           105.3363         -DE/DX =    0.0                 !
 ! A58   A(27,23,30)           106.7997         -DE/DX =    0.0                 !
 ! A59   A(23,26,32)           120.2805         -DE/DX =    0.0                 !
 ! A60   A(23,26,33)           119.5854         -DE/DX =    0.0                 !
 ! A61   A(32,26,33)           120.0707         -DE/DX =    0.0                 !
 ! A62   A(18,27,23)           103.0578         -DE/DX =    0.0                 !
 ! A63   A(18,27,31)           107.0059         -DE/DX =    0.0                 !
 ! A64   A(18,27,35)           127.0026         -DE/DX =    0.0                 !
 ! A65   A(23,27,31)           107.4436         -DE/DX =    0.0                 !
 ! A66   A(23,27,35)           109.1065         -DE/DX =    0.0                 !
 ! A67   A(31,27,35)           102.0967         -DE/DX =    0.0                 !
 ! A68   A(26,33,34)           113.4178         -DE/DX =    0.0                 !
 ! A69   A(9,35,27)            162.9175         -DE/DX =    0.0                 !
 ! A70   A(9,35,36)             98.9309         -DE/DX =    0.0                 !
 ! A71   A(27,35,36)            97.6013         -DE/DX =    0.0                 !
 ! D1    D(3,1,2,9)            -15.2506         -DE/DX =    0.0                 !
 ! D2    D(3,1,2,10)          -135.0127         -DE/DX =    0.0                 !
 ! D3    D(3,1,2,11)           101.3712         -DE/DX =    0.0                 !
 ! D4    D(4,1,2,9)           -135.9369         -DE/DX =    0.0                 !
 ! D5    D(4,1,2,10)           104.301          -DE/DX =    0.0                 !
 ! D6    D(4,1,2,11)           -19.3151         -DE/DX =    0.0                 !
 ! D7    D(5,1,2,9)            104.6068         -DE/DX =    0.0                 !
 ! D8    D(5,1,2,10)           -15.1553         -DE/DX =    0.0                 !
 ! D9    D(5,1,2,11)          -138.7714         -DE/DX =    0.0                 !
 ! D10   D(2,1,3,6)            -11.4869         -DE/DX =    0.0                 !
 ! D11   D(2,1,3,7)           -131.8179         -DE/DX =    0.0                 !
 ! D12   D(2,1,3,8)            106.6163         -DE/DX =    0.0                 !
 ! D13   D(4,1,3,6)            108.6198         -DE/DX =    0.0                 !
 ! D14   D(4,1,3,7)            -11.7112         -DE/DX =    0.0                 !
 ! D15   D(4,1,3,8)           -133.2769         -DE/DX =    0.0                 !
 ! D16   D(5,1,3,6)           -131.7629         -DE/DX =    0.0                 !
 ! D17   D(5,1,3,7)            107.9061         -DE/DX =    0.0                 !
 ! D18   D(5,1,3,8)            -13.6596         -DE/DX =    0.0                 !
 ! D19   D(1,2,9,6)             36.958          -DE/DX =    0.0                 !
 ! D20   D(1,2,9,12)           -75.7423         -DE/DX =    0.0                 !
 ! D21   D(1,2,9,35)           161.4628         -DE/DX =    0.0                 !
 ! D22   D(10,2,9,6)           159.6664         -DE/DX =    0.0                 !
 ! D23   D(10,2,9,12)           46.966          -DE/DX =    0.0                 !
 ! D24   D(10,2,9,35)          -75.8289         -DE/DX =    0.0                 !
 ! D25   D(11,2,9,6)           -82.2098         -DE/DX =    0.0                 !
 ! D26   D(11,2,9,12)          165.0898         -DE/DX =    0.0                 !
 ! D27   D(11,2,9,35)           42.2949         -DE/DX =    0.0                 !
 ! D28   D(1,3,6,9)             34.8244         -DE/DX =    0.0                 !
 ! D29   D(1,3,6,13)           157.6722         -DE/DX =    0.0                 !
 ! D30   D(1,3,6,14)           -79.403          -DE/DX =    0.0                 !
 ! D31   D(7,3,6,9)            155.255          -DE/DX =    0.0                 !
 ! D32   D(7,3,6,13)           -81.8972         -DE/DX =    0.0                 !
 ! D33   D(7,3,6,14)            41.0276         -DE/DX =    0.0                 !
 ! D34   D(8,3,6,9)            -83.227          -DE/DX =    0.0                 !
 ! D35   D(8,3,6,13)            39.6207         -DE/DX =    0.0                 !
 ! D36   D(8,3,6,14)           162.5456         -DE/DX =    0.0                 !
 ! D37   D(3,6,9,2)            -45.5635         -DE/DX =    0.0                 !
 ! D38   D(3,6,9,12)            66.4994         -DE/DX =    0.0                 !
 ! D39   D(3,6,9,35)           176.7379         -DE/DX =    0.0                 !
 ! D40   D(13,6,9,2)          -178.3566         -DE/DX =    0.0                 !
 ! D41   D(13,6,9,12)          -66.2938         -DE/DX =    0.0                 !
 ! D42   D(13,6,9,35)           43.9447         -DE/DX =    0.0                 !
 ! D43   D(14,6,9,2)            70.2587         -DE/DX =    0.0                 !
 ! D44   D(14,6,9,12)         -177.6785         -DE/DX =    0.0                 !
 ! D45   D(14,6,9,35)          -67.44           -DE/DX =    0.0                 !
 ! D46   D(3,6,13,15)         -150.606          -DE/DX =    0.0                 !
 ! D47   D(3,6,13,16)           32.3127         -DE/DX =    0.0                 !
 ! D48   D(9,6,13,15)          -28.7154         -DE/DX =    0.0                 !
 ! D49   D(9,6,13,16)          154.2032         -DE/DX =    0.0                 !
 ! D50   D(14,6,13,15)          84.3477         -DE/DX =    0.0                 !
 ! D51   D(14,6,13,16)         -92.7336         -DE/DX =    0.0                 !
 ! D52   D(2,9,35,27)         -119.7729         -DE/DX =    0.0                 !
 ! D53   D(2,9,35,36)           45.5155         -DE/DX =    0.0                 !
 ! D54   D(6,9,35,27)            3.0033         -DE/DX =    0.0                 !
 ! D55   D(6,9,35,36)          168.2917         -DE/DX =    0.0                 !
 ! D56   D(12,9,35,27)         116.1065         -DE/DX =    0.0                 !
 ! D57   D(12,9,35,36)         -78.6051         -DE/DX =    0.0                 !
 ! D58   D(6,13,16,17)          -4.0997         -DE/DX =    0.0                 !
 ! D59   D(15,13,16,17)        178.859          -DE/DX =    0.0                 !
 ! D60   D(27,18,19,20)         14.5022         -DE/DX =    0.0                 !
 ! D61   D(27,18,19,21)       -105.4145         -DE/DX =    0.0                 !
 ! D62   D(27,18,19,22)        135.0551         -DE/DX =    0.0                 !
 ! D63   D(28,18,19,20)       -101.9557         -DE/DX =    0.0                 !
 ! D64   D(28,18,19,21)        138.1277         -DE/DX =    0.0                 !
 ! D65   D(28,18,19,22)         18.5972         -DE/DX =    0.0                 !
 ! D66   D(29,18,19,20)        134.2932         -DE/DX =    0.0                 !
 ! D67   D(29,18,19,21)         14.3766         -DE/DX =    0.0                 !
 ! D68   D(29,18,19,22)       -105.1539         -DE/DX =    0.0                 !
 ! D69   D(19,18,27,23)        -36.2428         -DE/DX =    0.0                 !
 ! D70   D(19,18,27,31)         76.8816         -DE/DX =    0.0                 !
 ! D71   D(19,18,27,35)       -162.7937         -DE/DX =    0.0                 !
 ! D72   D(28,18,27,23)         83.0171         -DE/DX =    0.0                 !
 ! D73   D(28,18,27,31)       -163.8585         -DE/DX =    0.0                 !
 ! D74   D(28,18,27,35)        -43.5339         -DE/DX =    0.0                 !
 ! D75   D(29,18,27,23)       -158.9436         -DE/DX =    0.0                 !
 ! D76   D(29,18,27,31)        -45.8192         -DE/DX =    0.0                 !
 ! D77   D(29,18,27,35)         74.5055         -DE/DX =    0.0                 !
 ! D78   D(18,19,20,23)         11.8717         -DE/DX =    0.0                 !
 ! D79   D(18,19,20,24)       -106.0653         -DE/DX =    0.0                 !
 ! D80   D(18,19,20,25)        132.582          -DE/DX =    0.0                 !
 ! D81   D(21,19,20,23)        132.2624         -DE/DX =    0.0                 !
 ! D82   D(21,19,20,24)         14.3253         -DE/DX =    0.0                 !
 ! D83   D(21,19,20,25)       -107.0273         -DE/DX =    0.0                 !
 ! D84   D(22,19,20,23)       -108.0678         -DE/DX =    0.0                 !
 ! D85   D(22,19,20,24)        133.9952         -DE/DX =    0.0                 !
 ! D86   D(22,19,20,25)         12.6425         -DE/DX =    0.0                 !
 ! D87   D(19,20,23,26)       -157.7037         -DE/DX =    0.0                 !
 ! D88   D(19,20,23,27)        -34.6266         -DE/DX =    0.0                 !
 ! D89   D(19,20,23,30)         79.539          -DE/DX =    0.0                 !
 ! D90   D(24,20,23,26)        -39.5402         -DE/DX =    0.0                 !
 ! D91   D(24,20,23,27)         83.5368         -DE/DX =    0.0                 !
 ! D92   D(24,20,23,30)       -162.2976         -DE/DX =    0.0                 !
 ! D93   D(25,20,23,26)         81.6239         -DE/DX =    0.0                 !
 ! D94   D(25,20,23,27)       -155.299          -DE/DX =    0.0                 !
 ! D95   D(25,20,23,30)        -41.1334         -DE/DX =    0.0                 !
 ! D96   D(20,23,26,32)        145.3942         -DE/DX =    0.0                 !
 ! D97   D(20,23,26,33)        -37.4969         -DE/DX =    0.0                 !
 ! D98   D(27,23,26,32)         24.1979         -DE/DX =    0.0                 !
 ! D99   D(27,23,26,33)       -158.6931         -DE/DX =    0.0                 !
 ! D100  D(30,23,26,32)        -89.9402         -DE/DX =    0.0                 !
 ! D101  D(30,23,26,33)         87.1688         -DE/DX =    0.0                 !
 ! D102  D(20,23,27,18)         44.7324         -DE/DX =    0.0                 !
 ! D103  D(20,23,27,31)        -68.0718         -DE/DX =    0.0                 !
 ! D104  D(20,23,27,35)       -178.029          -DE/DX =    0.0                 !
 ! D105  D(26,23,27,18)        175.5706         -DE/DX =    0.0                 !
 ! D106  D(26,23,27,31)         62.7664         -DE/DX =    0.0                 !
 ! D107  D(26,23,27,35)        -47.1908         -DE/DX =    0.0                 !
 ! D108  D(30,23,27,18)        -71.2535         -DE/DX =    0.0                 !
 ! D109  D(30,23,27,31)        175.9423         -DE/DX =    0.0                 !
 ! D110  D(30,23,27,35)         65.9851         -DE/DX =    0.0                 !
 ! D111  D(23,26,33,34)          3.3389         -DE/DX =    0.0                 !
 ! D112  D(32,26,33,34)       -179.546          -DE/DX =    0.0                 !
 ! D113  D(18,27,35,9)        -144.3135         -DE/DX =    0.0                 !
 ! D114  D(18,27,35,36)         50.3475         -DE/DX =    0.0                 !
 ! D115  D(23,27,35,9)          91.5986         -DE/DX =    0.0                 !
 ! D116  D(23,27,35,36)        -73.7404         -DE/DX =    0.0                 !
 ! D117  D(31,27,35,9)         -21.8977         -DE/DX =    0.0                 !
 ! D118  D(31,27,35,36)        172.7633         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom    4       0.000 Angstoms.
 Leave Link  103 at Thu Feb 24 21:32:08 2022, MaxMem=  1073741824 cpu:         0.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.123737   -0.865989    0.957265
      2          6           0       -2.709536   -1.480868    0.863675
      3          6           0       -4.026373    0.523817    0.279213
      4          1           0       -4.431921   -0.779533    1.992743
      5          1           0       -4.852286   -1.485434    0.447068
      6          6           0       -2.518872    0.697747    0.128288
      7          1           0       -4.470989    1.308076    0.881086
      8          1           0       -4.514671    0.515285   -0.691245
      9          7           0       -2.003516   -0.655490   -0.142070
     10          1           0       -2.699841   -2.516298    0.552717
     11          1           0       -2.172955   -1.395709    1.801666
     12          1           0       -2.359598   -0.939427   -1.049105
     13          6           0       -1.888686    1.620479   -0.876990
     14          1           0       -2.097811    1.010815    1.084426
     15          8           0       -0.786769    1.337316   -1.318016
     16          8           0       -2.466689    2.729650   -1.236401
     17          1           0       -3.336745    2.850030   -0.847528
     18          6           0        2.859423   -0.156550   -1.622583
     19          6           0        4.188880    0.392812   -1.063910
     20          6           0        3.892663    0.785724    0.402090
     21          1           0        4.525235    1.255267   -1.627817
     22          1           0        4.964984   -0.361746   -1.122029
     23          6           0        2.523822    0.151217    0.644045
     24          1           0        3.836251    1.865518    0.509061
     25          1           0        4.645868    0.413212    1.087234
     26          6           0        1.609875    0.657414    1.730072
     27          7           0        1.826464    0.261885   -0.648115
     28          1           0        2.856229   -1.239174   -1.658533
     29          1           0        2.605192    0.225548   -2.602642
     30          1           0        2.648342   -0.913341    0.844827
     31          1           0        1.645038    1.246339   -0.812418
     32          8           0        0.408158    0.651185    1.569930
     33          8           0        2.118485    1.052138    2.872515
     34          1           0        3.077645    1.025248    2.892625
     35         29           0       -0.026680   -0.481253   -0.459701
     36         17           0        0.536386   -2.675877   -0.385950
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544927   0.000000
     3  C    1.549450   2.468688   0.000000
     4  H    1.083820   2.175609   2.190747   0.000000
     5  H    1.083881   2.182879   2.178852   1.750461   0.000000
     6  C    2.389155   2.307273   1.524988   3.052589   3.211342
     7  H    2.202940   3.298671   1.083972   2.365464   2.852623
     8  H    2.185939   3.108202   1.086414   2.981139   2.326503
     9  N    2.397537   1.480283   2.379116   3.235732   3.025125
    10  H    2.216904   1.081159   3.328182   2.844315   2.388904
    11  H    2.190700   1.083973   3.072068   2.349279   3.003632
    12  H    2.672658   2.018500   2.585276   3.684145   2.958065
    13  C    3.813458   3.649940   2.666304   4.523656   4.492521
    14  H    2.764587   2.575155   2.145900   3.078710   3.771554
    15  O    4.600741   4.049565   3.702426   5.359973   5.254700
    16  O    4.526212   4.711450   3.097644   5.157894   5.127580
    17  H    4.205405   4.698754   2.675144   4.737117   4.771697
    18  C    7.478198   6.240881   7.175926   8.162253   8.094433
    19  C    8.646926   7.403676   8.325355   9.221482   9.357006
    20  C    8.203600   6.995680   7.924319   8.618521   9.035172
    21  H    9.272923   8.126247   8.792143   9.873171   9.987717
    22  H    9.337161   8.005855   9.142877   9.908490  10.005175
    23  C    6.732225   5.486345   6.570920   7.146163   7.558069
    24  H    8.427539   7.360121   7.979589   8.806830   9.312540
    25  H    8.863364   7.598651   8.710505   9.200480   9.707193
    26  C    5.982666   4.896959   5.821523   6.215875   6.928017
    27  N    6.265320   5.089008   5.931631   6.872122   6.989868
    28  H    7.463350   6.115365   7.364320   8.164570   7.994711
    29  H    7.690441   6.570658   7.236830   8.464556   8.236636
    30  H    6.773178   5.387884   6.851070   7.173962   7.532922
    31  H    6.393158   5.404560   5.820533   6.993033   7.159896
    32  O    4.818220   3.842455   4.620307   5.064789   5.787765
    33  O    6.805345   5.810451   6.690562   6.858340   7.804724
    34  H    7.693003   6.624856   7.586068   7.775641   8.669953
    35  Cu   4.352206   3.154089   4.189715   5.050703   5.011695
    36  Cl   5.176550   3.677719   5.612420   5.825665   5.581116
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.179442   0.000000
     8  H    2.165211   1.761434   0.000000
     9  N    1.473069   3.315246   2.824571   0.000000
    10  H    3.246995   4.227367   3.745871   2.104806   0.000000
    11  H    2.702297   3.665908   3.917925   2.086802   1.758750
    12  H    2.022860   3.637977   2.624612   1.014952   2.273350
    13  C    1.503048   3.139541   2.855127   2.394436   4.451400
    14  H    1.090644   2.400351   3.039699   2.071172   3.617414
    15  O    2.345427   4.290733   3.868570   2.614307   4.691464
    16  O    2.448210   3.243739   3.065100   3.587654   5.547547
    17  H    2.500691   2.579193   2.619726   3.816259   5.582456
    18  C    5.720265   7.883427   7.462976   5.107743   6.419171
    19  C    6.819697   8.922671   8.712387   6.347795   7.650548
    20  C    6.417982   8.393627   8.482440   6.094107   7.374765
    21  H    7.281084   9.339670   9.118368   6.962976   8.436893
    22  H    7.661196   9.789707   9.529880   7.043196   8.136118
    23  C    5.098379   7.093793   7.173279   4.665356   5.866058
    24  H    6.472732   8.334229   8.544106   6.393929   7.869098
    25  H    7.234227   9.162989   9.332142   6.845993   7.926360
    26  C    4.428757   6.174224   6.587339   4.276123   5.480170
    27  N    4.435620   6.564365   6.346343   3.970694   5.444974
    28  H    5.986326   8.162491   7.638320   5.124204   6.114784
    29  H    5.825546   7.961191   7.377658   5.298192   6.754065
    30  H    5.459774   7.457940   7.463862   4.762377   5.590873
    31  H    4.303955   6.346460   6.204123   4.168725   5.907538
    32  O    3.263128   4.971125   5.419006   3.233344   4.552727
    33  O    5.400135   6.888575   7.548997   5.384664   6.428955
    34  H    6.250585   7.817170   8.411150   6.152435   7.169174
    35  Cu   2.819006   4.975067   4.603126   2.009759   3.508873
    36  Cl   4.580434   6.523118   5.982466   3.254619   3.373385
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.893082   0.000000
    13  C    4.043933   2.608544   0.000000
    14  H    2.512257   2.902401   2.064601   0.000000
    15  O    4.373026   2.780228   1.220208   2.756295   0.000000
    16  O    5.131736   3.675416   1.301355   2.911478   2.183435
    17  H    5.137989   3.918601   1.899878   2.941108   3.002006
    18  C    6.211748   5.308479   5.124283   5.767565   3.952102
    19  C    7.203005   6.682638   6.203138   6.672313   5.070872
    20  C    6.596149   6.646269   5.979704   6.033410   5.015985
    21  H    7.978394   7.249312   6.468037   7.161058   5.321662
    22  H    7.782496   7.347690   7.138771   7.525652   6.000657
    23  C    5.078659   5.282429   4.893108   4.721476   4.026975
    24  H    6.958231   6.977402   5.895429   6.022844   4.998952
    25  H    7.090765   7.447828   6.929363   6.770107   6.012715
    26  C    4.304676   5.102004   4.468130   3.780037   3.936624
    27  N    4.974374   4.373450   3.962386   4.354599   2.904187
    28  H    6.106567   5.259858   5.594876   6.093339   4.475006
    29  H    6.697544   5.331022   5.011851   6.027383   3.793638
    30  H    4.938939   5.354169   5.474442   5.126963   4.641479
    31  H    5.328313   4.568447   3.554062   4.202667   2.485476
    32  O    3.302365   4.129148   3.493199   2.577776   3.199821
    33  O    5.055208   6.276836   5.517175   4.579969   5.107091
    34  H    5.883878   6.997200   6.263285   5.482256   5.723686
    35  Cu   3.249078   2.449455   2.838746   2.983317   2.149799
    36  Cl   3.710124   3.441185   4.957899   4.763685   4.327263
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.960579   0.000000
    18  C    6.070153   6.930565   0.000000
    19  C    7.056002   7.919582   1.543170   0.000000
    20  C    6.848712   7.621499   2.460644   1.546377   0.000000
    21  H    7.156396   8.059954   2.183618   1.083953   2.177416
    22  H    8.049818   8.905592   2.173948   1.084008   2.188492
    23  C    5.923647   6.622283   2.311916   2.397477   1.528028
    24  H    6.597000   7.366238   3.096265   2.183448   1.086544
    25  H    7.832856   8.567584   3.295319   2.199244   1.084207
    26  C    5.450916   5.993382   3.669360   3.811511   2.644073
    27  N    4.986693   5.779013   1.480432   2.402298   2.376240
    28  H    6.653060   7.465403   1.083225   2.189273   3.069296
    29  H    5.819031   6.728666   1.082196   2.214439   3.316594
    30  H    6.615620   7.269683   2.589478   2.778951   2.152016
    31  H    4.391614   5.233663   2.024647   2.694974   2.595961
    32  O    4.523301   4.970244   4.105274   4.614946   3.677462
    33  O    6.381305   6.843294   4.713367   4.496298   3.053144
    34  H    7.119935   7.646108   4.672406   4.158003   2.631424
    35  Cu   4.106922   4.712153   3.128468   4.347413   4.208226
    36  Cl   6.241911   6.763863   3.643181   4.818423   4.885518
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.750410   0.000000
    23  C    3.222722   3.056374   0.000000
    24  H    2.326661   2.982482   2.163219   0.000000
    25  H    2.845191   2.362887   2.183606   1.760385   0.000000
    26  C    4.486889   4.519947   1.506980   2.811962   3.112898
    27  N    3.038089   3.234782   1.472493   2.819563   3.314118
    28  H    3.001460   2.346181   2.710267   3.911268   3.670480
    29  H    2.386874   2.847060   3.248557   3.726620   4.220754
    30  H    3.786761   3.088626   1.090459   3.040710   2.410107
    31  H    2.993407   3.701869   2.023077   2.632699   3.647980
    32  O    5.247935   5.388630   2.362894   3.788386   4.271746
    33  O    5.107514   5.104704   2.437629   3.032857   3.159608
    34  H    4.752139   4.647930   2.475230   2.638733   2.468471
    35  Cu   5.009982   5.036831   2.850146   4.622560   5.002577
    36  Cl   5.736466   5.050693   3.606002   5.684577   5.347952
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.420564   0.000000
    28  H    4.078368   2.081955   0.000000
    29  H    4.466494   2.104260   1.760617   0.000000
    30  H    2.080707   2.070148   2.533021   3.630974   0.000000
    31  H    2.610043   1.014426   2.891481   2.273502   2.901257
    32  O    1.212356   2.661366   4.470959   4.734816   2.827001
    33  O    1.311361   3.620030   5.130767   5.558550   2.873217
    34  H    1.908188   3.832104   5.088190   5.573212   2.852351
    35  Cu   2.961415   2.005467   3.212912   3.466773   3.007363
    36  Cl   4.091547   3.219236   3.010856   4.196659   3.013586
                   31         32         33         34         35
    31  H    0.000000
    32  O    2.749484   0.000000
    33  O    3.720296   2.186941   0.000000
    34  H    3.978516   3.002600   0.959748   0.000000
    35  Cu   2.429737   2.364508   4.249316   4.810870   0.000000
    36  Cl   4.098141   3.861508   5.197954   5.559261   2.266904
                   36
    36  Cl   0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.50D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.123760    0.865984    0.957209
      2          6           0        2.709560    1.480866    0.863619
      3          6           0        4.026394   -0.523822    0.279157
      4          1           0        4.431944    0.779527    1.992687
      5          1           0        4.852310    1.485428    0.447012
      6          6           0        2.518893   -0.697749    0.128232
      7          1           0        4.471009   -1.308081    0.881030
      8          1           0        4.514692   -0.515291   -0.691301
      9          7           0        2.003539    0.655488   -0.142126
     10          1           0        2.699867    2.516296    0.552661
     11          1           0        2.172979    1.395707    1.801610
     12          1           0        2.359622    0.939425   -1.049161
     13          6           0        1.888705   -1.620480   -0.877046
     14          1           0        2.097831   -1.010817    1.084370
     15          8           0        0.786788   -1.337315   -1.318073
     16          8           0        2.466706   -2.729652   -1.236457
     17          1           0        3.336762   -2.850033   -0.847584
     18          6           0       -2.859401    0.156557   -1.622640
     19          6           0       -4.188859   -0.392803   -1.063966
     20          6           0       -3.892643   -0.785716    0.402034
     21          1           0       -4.525215   -1.255258   -1.627873
     22          1           0       -4.964962    0.361756   -1.122085
     23          6           0       -2.523801   -0.151211    0.643989
     24          1           0       -3.836232   -1.865509    0.509005
     25          1           0       -4.645847   -0.413203    1.087178
     26          6           0       -1.609854   -0.657410    1.730015
     27          7           0       -1.826443   -0.261880   -0.648172
     28          1           0       -2.856205    1.239180   -1.658589
     29          1           0       -2.605171   -0.225542   -2.602698
     30          1           0       -2.648318    0.913347    0.844770
     31          1           0       -1.645019   -1.246334   -0.812475
     32          8           0       -0.408137   -0.651182    1.569873
     33          8           0       -2.118465   -1.052133    2.872459
     34          1           0       -3.077625   -1.025241    2.892569
     35         29           0        0.026702    0.481255   -0.459757
     36         17           0       -0.536360    2.675880   -0.386007
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5201308      0.2366057      0.2195624
 Leave Link  202 at Thu Feb 24 21:32:08 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.42159-102.75184 -39.82244 -34.89079 -34.87544
 Alpha  occ. eigenvalues --  -34.85232 -19.80425 -19.79318 -19.75671 -19.74086
 Alpha  occ. eigenvalues --  -14.88545 -14.88177 -10.79842 -10.78611 -10.67914
 Alpha  occ. eigenvalues --  -10.67416 -10.64286 -10.63985 -10.62006 -10.61787
 Alpha  occ. eigenvalues --  -10.60801 -10.60596  -9.82943  -7.48034  -7.47698
 Alpha  occ. eigenvalues --   -7.47674  -4.80365  -3.26184  -3.23160  -3.18453
 Alpha  occ. eigenvalues --   -1.31901  -1.30514  -1.22772  -1.21327  -1.11905
 Alpha  occ. eigenvalues --   -1.11462  -0.91550  -0.91229  -0.89403  -0.88933
 Alpha  occ. eigenvalues --   -0.87032  -0.79058  -0.78151  -0.76047  -0.75013
 Alpha  occ. eigenvalues --   -0.71361  -0.70947  -0.67815  -0.67530  -0.64878
 Alpha  occ. eigenvalues --   -0.62505  -0.61263  -0.59920  -0.59173  -0.58674
 Alpha  occ. eigenvalues --   -0.57617  -0.56795  -0.56436  -0.55784  -0.55443
 Alpha  occ. eigenvalues --   -0.54590  -0.54052  -0.53685  -0.53588  -0.52934
 Alpha  occ. eigenvalues --   -0.52332  -0.49015  -0.48163  -0.46845  -0.46442
 Alpha  occ. eigenvalues --   -0.45743  -0.45486  -0.44978  -0.44015  -0.43872
 Alpha  occ. eigenvalues --   -0.43263  -0.42527  -0.41192  -0.41022  -0.40649
 Alpha  occ. eigenvalues --   -0.40173  -0.39025  -0.34628  -0.34469  -0.34163
 Alpha virt. eigenvalues --   -0.00614   0.00262   0.00927   0.01785   0.01975
 Alpha virt. eigenvalues --    0.02084   0.02976   0.03095   0.03224   0.04589
 Alpha virt. eigenvalues --    0.05154   0.05442   0.05460   0.05699   0.05835
 Alpha virt. eigenvalues --    0.06095   0.06743   0.07735   0.07992   0.08260
 Alpha virt. eigenvalues --    0.08673   0.09204   0.09752   0.09810   0.10419
 Alpha virt. eigenvalues --    0.10735   0.10988   0.11355   0.11682   0.12436
 Alpha virt. eigenvalues --    0.12653   0.13010   0.13435   0.13698   0.13786
 Alpha virt. eigenvalues --    0.14027   0.14591   0.14758   0.15371   0.15982
 Alpha virt. eigenvalues --    0.16120   0.16236   0.16867   0.16978   0.17167
 Alpha virt. eigenvalues --    0.17375   0.17613   0.17981   0.18094   0.18369
 Alpha virt. eigenvalues --    0.18495   0.18725   0.18975   0.19265   0.19478
 Alpha virt. eigenvalues --    0.19678   0.19837   0.20107   0.20400   0.20835
 Alpha virt. eigenvalues --    0.21157   0.21348   0.21696   0.21950   0.22404
 Alpha virt. eigenvalues --    0.22833   0.23219   0.23439   0.23717   0.24206
 Alpha virt. eigenvalues --    0.24688   0.25380   0.25990   0.26310   0.26490
 Alpha virt. eigenvalues --    0.26970   0.27759   0.28045   0.28572   0.29067
 Alpha virt. eigenvalues --    0.29665   0.30054   0.30379   0.30918   0.31423
 Alpha virt. eigenvalues --    0.31564   0.32368   0.32502   0.33009   0.33478
 Alpha virt. eigenvalues --    0.33775   0.34014   0.34557   0.34875   0.35211
 Alpha virt. eigenvalues --    0.35572   0.36017   0.36560   0.37125   0.37779
 Alpha virt. eigenvalues --    0.38013   0.38247   0.38800   0.39464   0.39785
 Alpha virt. eigenvalues --    0.40798   0.40924   0.41488   0.42305   0.42637
 Alpha virt. eigenvalues --    0.43456   0.44012   0.44437   0.44765   0.45488
 Alpha virt. eigenvalues --    0.45894   0.46116   0.46696   0.47227   0.47965
 Alpha virt. eigenvalues --    0.48054   0.48372   0.49882   0.50260   0.51284
 Alpha virt. eigenvalues --    0.51530   0.52016   0.54643   0.55008   0.56295
 Alpha virt. eigenvalues --    0.58401   0.60725   0.61359   0.61984   0.63817
 Alpha virt. eigenvalues --    0.66938   0.69680   0.73442   0.74068   0.76573
 Alpha virt. eigenvalues --    0.76900   0.77729   0.78207   0.78632   0.79818
 Alpha virt. eigenvalues --    0.80559   0.80931   0.81158   0.81917   0.82317
 Alpha virt. eigenvalues --    0.83163   0.83392   0.84133   0.84839   0.85212
 Alpha virt. eigenvalues --    0.85607   0.86796   0.87409   0.87647   0.88911
 Alpha virt. eigenvalues --    0.90953   0.93118   0.93868   0.95736   0.96760
 Alpha virt. eigenvalues --    0.98193   0.99444   1.00185   1.01141   1.02712
 Alpha virt. eigenvalues --    1.04097   1.05152   1.06776   1.07964   1.08630
 Alpha virt. eigenvalues --    1.09179   1.10563   1.11475   1.11815   1.12163
 Alpha virt. eigenvalues --    1.12458   1.12788   1.13867   1.14882   1.16088
 Alpha virt. eigenvalues --    1.16225   1.18398   1.19046   1.21544   1.22004
 Alpha virt. eigenvalues --    1.22523   1.22950   1.23854   1.24847   1.25156
 Alpha virt. eigenvalues --    1.26739   1.27771   1.29324   1.30006   1.30888
 Alpha virt. eigenvalues --    1.31477   1.33076   1.33747   1.36838   1.36972
 Alpha virt. eigenvalues --    1.37382   1.39700   1.39826   1.42283   1.42863
 Alpha virt. eigenvalues --    1.44449   1.45069   1.47247   1.47693   1.47947
 Alpha virt. eigenvalues --    1.48496   1.49538   1.51146   1.52515   1.52867
 Alpha virt. eigenvalues --    1.53546   1.56590   1.57760   1.61304   1.62298
 Alpha virt. eigenvalues --    1.64240   1.64673   1.65291   1.65875   1.70211
 Alpha virt. eigenvalues --    1.71502   1.73691   1.74609   1.74959   1.76208
 Alpha virt. eigenvalues --    1.77825   1.79847   1.80640   1.81595   1.82838
 Alpha virt. eigenvalues --    1.83941   1.84957   1.86277   1.87902   1.88949
 Alpha virt. eigenvalues --    1.91292   1.91832   1.94123   1.95149   1.95449
 Alpha virt. eigenvalues --    1.96537   1.97895   1.99118   2.00621   2.02210
 Alpha virt. eigenvalues --    2.02690   2.02889   2.04446   2.04919   2.05667
 Alpha virt. eigenvalues --    2.07393   2.07790   2.08884   2.09978   2.11218
 Alpha virt. eigenvalues --    2.13410   2.13921   2.16513   2.17351   2.18001
 Alpha virt. eigenvalues --    2.19566   2.20511   2.21283   2.23426   2.24627
 Alpha virt. eigenvalues --    2.26005   2.27968   2.30124   2.30465   2.35223
 Alpha virt. eigenvalues --    2.35666   2.37835   2.38404   2.38796   2.41674
 Alpha virt. eigenvalues --    2.42211   2.42871   2.44083   2.45287   2.46500
 Alpha virt. eigenvalues --    2.46880   2.48011   2.48409   2.50297   2.50711
 Alpha virt. eigenvalues --    2.51293   2.51985   2.54836   2.55213   2.55578
 Alpha virt. eigenvalues --    2.57183   2.57632   2.58220   2.58711   2.59840
 Alpha virt. eigenvalues --    2.60383   2.61818   2.63124   2.64390   2.65097
 Alpha virt. eigenvalues --    2.65468   2.66890   2.67218   2.67954   2.68410
 Alpha virt. eigenvalues --    2.69291   2.69937   2.71491   2.72187   2.72899
 Alpha virt. eigenvalues --    2.73829   2.74272   2.75890   2.76596   2.77457
 Alpha virt. eigenvalues --    2.80522   2.81515   2.84191   2.85121   2.86705
 Alpha virt. eigenvalues --    2.87504   2.88525   2.88638   2.89893   2.91917
 Alpha virt. eigenvalues --    2.93667   2.94293   2.96095   2.97914   2.98321
 Alpha virt. eigenvalues --    2.98680   3.00429   3.03499   3.04762   3.05721
 Alpha virt. eigenvalues --    3.06825   3.09857   3.10756   3.11662   3.13997
 Alpha virt. eigenvalues --    3.18928   3.20459   3.21548   3.23068   3.25874
 Alpha virt. eigenvalues --    3.26427   3.38184   3.39253   3.42131   3.42692
 Alpha virt. eigenvalues --    3.45862   3.46603   3.51979   3.52456   3.56214
 Alpha virt. eigenvalues --    3.56339   3.57082   3.57435   3.64730   3.65031
 Alpha virt. eigenvalues --    3.68252   3.68824   3.73448   3.74729   3.77188
 Alpha virt. eigenvalues --    3.77643   4.01508   4.11111   4.23568   4.51548
 Alpha virt. eigenvalues --    4.54022   4.58373   4.59629   4.61474   4.62750
 Alpha virt. eigenvalues --    4.63035   4.64290   4.66078   4.73899   4.74187
 Alpha virt. eigenvalues --    4.88488   4.94518   4.98116   4.98719   5.02998
 Alpha virt. eigenvalues --    5.04602  41.33433
  Beta  occ. eigenvalues -- -325.42117-102.75107 -39.79432 -34.85204 -34.84758
  Beta  occ. eigenvalues --  -34.84360 -19.80421 -19.79318 -19.75518 -19.74067
  Beta  occ. eigenvalues --  -14.88330 -14.87959 -10.79849 -10.78612 -10.67918
  Beta  occ. eigenvalues --  -10.67425 -10.64292 -10.63992 -10.62001 -10.61782
  Beta  occ. eigenvalues --  -10.60791 -10.60588  -9.82867  -7.47774  -7.47653
  Beta  occ. eigenvalues --   -7.47631  -4.73995  -3.16175  -3.15416  -3.14663
  Beta  occ. eigenvalues --   -1.31815  -1.30504  -1.22553  -1.21296  -1.11606
  Beta  occ. eigenvalues --   -1.11168  -0.91402  -0.91096  -0.89363  -0.88908
  Beta  occ. eigenvalues --   -0.86414  -0.78979  -0.78122  -0.75895  -0.74963
  Beta  occ. eigenvalues --   -0.71286  -0.70889  -0.67746  -0.67466  -0.62220
  Beta  occ. eigenvalues --   -0.61375  -0.60301  -0.59746  -0.58712  -0.57520
  Beta  occ. eigenvalues --   -0.56402  -0.55962  -0.55658  -0.55068  -0.53984
  Beta  occ. eigenvalues --   -0.53312  -0.52809  -0.51498  -0.51052  -0.50770
  Beta  occ. eigenvalues --   -0.49164  -0.47703  -0.46782  -0.46311  -0.45634
  Beta  occ. eigenvalues --   -0.45337  -0.44988  -0.44047  -0.43741  -0.43224
  Beta  occ. eigenvalues --   -0.42440  -0.41259  -0.40950  -0.40886  -0.39736
  Beta  occ. eigenvalues --   -0.38993  -0.37731  -0.34364  -0.34063
  Beta virt. eigenvalues --   -0.04424  -0.00574   0.00287   0.00945   0.01792
  Beta virt. eigenvalues --    0.01983   0.02089   0.02991   0.03109   0.03293
  Beta virt. eigenvalues --    0.04602   0.05205   0.05447   0.05470   0.05705
  Beta virt. eigenvalues --    0.05854   0.06102   0.06748   0.07744   0.07996
  Beta virt. eigenvalues --    0.08354   0.08730   0.09211   0.09759   0.09842
  Beta virt. eigenvalues --    0.10426   0.10782   0.11002   0.11375   0.11696
  Beta virt. eigenvalues --    0.12464   0.12666   0.13031   0.13466   0.13753
  Beta virt. eigenvalues --    0.13816   0.14048   0.14644   0.14807   0.15459
  Beta virt. eigenvalues --    0.16012   0.16137   0.16275   0.16915   0.17038
  Beta virt. eigenvalues --    0.17177   0.17387   0.17736   0.18015   0.18109
  Beta virt. eigenvalues --    0.18383   0.18516   0.18741   0.18998   0.19351
  Beta virt. eigenvalues --    0.19536   0.19719   0.19860   0.20146   0.20418
  Beta virt. eigenvalues --    0.20866   0.21195   0.21369   0.21706   0.21980
  Beta virt. eigenvalues --    0.22461   0.22860   0.23261   0.23465   0.23755
  Beta virt. eigenvalues --    0.24274   0.24723   0.25447   0.26009   0.26374
  Beta virt. eigenvalues --    0.26532   0.27033   0.27819   0.28068   0.28619
  Beta virt. eigenvalues --    0.29114   0.29687   0.30093   0.30434   0.30944
  Beta virt. eigenvalues --    0.31448   0.31596   0.32397   0.32522   0.33060
  Beta virt. eigenvalues --    0.33523   0.33807   0.34071   0.34610   0.34918
  Beta virt. eigenvalues --    0.35266   0.35584   0.36051   0.36588   0.37148
  Beta virt. eigenvalues --    0.37836   0.38101   0.38323   0.38837   0.39493
  Beta virt. eigenvalues --    0.39828   0.40890   0.40977   0.41586   0.42370
  Beta virt. eigenvalues --    0.42718   0.43501   0.44059   0.44475   0.44821
  Beta virt. eigenvalues --    0.45538   0.45922   0.46159   0.46736   0.47291
  Beta virt. eigenvalues --    0.48021   0.48101   0.48406   0.49937   0.50309
  Beta virt. eigenvalues --    0.51351   0.51637   0.52063   0.54683   0.55112
  Beta virt. eigenvalues --    0.56385   0.58510   0.60877   0.61534   0.62141
  Beta virt. eigenvalues --    0.64254   0.67181   0.70127   0.73485   0.74151
  Beta virt. eigenvalues --    0.76621   0.77014   0.77787   0.78238   0.78673
  Beta virt. eigenvalues --    0.79910   0.80595   0.81026   0.81208   0.81946
  Beta virt. eigenvalues --    0.82351   0.83230   0.83419   0.84193   0.84907
  Beta virt. eigenvalues --    0.85246   0.85653   0.86835   0.87606   0.87730
  Beta virt. eigenvalues --    0.88940   0.91021   0.93183   0.94064   0.95866
  Beta virt. eigenvalues --    0.97037   0.98319   0.99565   1.00257   1.01265
  Beta virt. eigenvalues --    1.02966   1.04192   1.05271   1.07080   1.08004
  Beta virt. eigenvalues --    1.08696   1.09245   1.10736   1.11523   1.11885
  Beta virt. eigenvalues --    1.12309   1.12581   1.13061   1.13991   1.15045
  Beta virt. eigenvalues --    1.16161   1.16414   1.18444   1.19137   1.21583
  Beta virt. eigenvalues --    1.22043   1.22644   1.23032   1.23877   1.24889
  Beta virt. eigenvalues --    1.25231   1.26785   1.27795   1.29378   1.30032
  Beta virt. eigenvalues --    1.31019   1.31617   1.33122   1.33849   1.36986
  Beta virt. eigenvalues --    1.37057   1.37481   1.39772   1.39957   1.42455
  Beta virt. eigenvalues --    1.42943   1.44511   1.45148   1.47279   1.47789
  Beta virt. eigenvalues --    1.47990   1.48555   1.49612   1.51181   1.52571
  Beta virt. eigenvalues --    1.53004   1.53675   1.56657   1.57809   1.61419
  Beta virt. eigenvalues --    1.62420   1.64344   1.64760   1.65419   1.65953
  Beta virt. eigenvalues --    1.70252   1.71539   1.73757   1.74699   1.75063
  Beta virt. eigenvalues --    1.76301   1.77896   1.79966   1.80748   1.81738
  Beta virt. eigenvalues --    1.82982   1.84249   1.85012   1.86329   1.88001
  Beta virt. eigenvalues --    1.89045   1.91383   1.91923   1.94226   1.95315
  Beta virt. eigenvalues --    1.95559   1.96614   1.97944   1.99186   2.00780
  Beta virt. eigenvalues --    2.02339   2.02814   2.02974   2.04555   2.05144
  Beta virt. eigenvalues --    2.05766   2.07469   2.07980   2.09036   2.10065
  Beta virt. eigenvalues --    2.11421   2.13599   2.14049   2.16572   2.17386
  Beta virt. eigenvalues --    2.18058   2.19631   2.20637   2.21348   2.23520
  Beta virt. eigenvalues --    2.24677   2.26091   2.28330   2.30252   2.30580
  Beta virt. eigenvalues --    2.35397   2.36034   2.37930   2.38480   2.39012
  Beta virt. eigenvalues --    2.41816   2.42431   2.43042   2.44639   2.45434
  Beta virt. eigenvalues --    2.46827   2.47050   2.48245   2.48491   2.50733
  Beta virt. eigenvalues --    2.50880   2.52058   2.52550   2.55008   2.55535
  Beta virt. eigenvalues --    2.55668   2.57390   2.57817   2.58450   2.58930
  Beta virt. eigenvalues --    2.59961   2.60715   2.62084   2.63339   2.64673
  Beta virt. eigenvalues --    2.65322   2.65585   2.66982   2.67271   2.68037
  Beta virt. eigenvalues --    2.68750   2.69476   2.70321   2.71859   2.72293
  Beta virt. eigenvalues --    2.73423   2.74218   2.75041   2.76378   2.76851
  Beta virt. eigenvalues --    2.77733   2.80635   2.81583   2.84358   2.85597
  Beta virt. eigenvalues --    2.87274   2.87967   2.88734   2.88822   2.90149
  Beta virt. eigenvalues --    2.91968   2.93945   2.94854   2.96620   2.97981
  Beta virt. eigenvalues --    2.98441   2.98948   3.00695   3.03610   3.04863
  Beta virt. eigenvalues --    3.05826   3.07052   3.10148   3.11114   3.12167
  Beta virt. eigenvalues --    3.14896   3.19378   3.20694   3.21665   3.23237
  Beta virt. eigenvalues --    3.26047   3.26541   3.38247   3.39304   3.42140
  Beta virt. eigenvalues --    3.42704   3.45872   3.46613   3.52005   3.52476
  Beta virt. eigenvalues --    3.56243   3.56357   3.57094   3.57453   3.64737
  Beta virt. eigenvalues --    3.65039   3.68270   3.68835   3.73617   3.74829
  Beta virt. eigenvalues --    3.77204   3.77660   4.02110   4.12666   4.25176
  Beta virt. eigenvalues --    4.51590   4.54140   4.58530   4.59751   4.61502
  Beta virt. eigenvalues --    4.62811   4.63098   4.64317   4.66139   4.73950
  Beta virt. eigenvalues --    4.74233   4.88548   4.94576   4.98186   4.98780
  Beta virt. eigenvalues --    5.03010   5.04652  41.35279
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.392984   0.227271  -0.013460   0.396026   0.388836   0.542952
     2  C    0.227271   5.533269   0.108278  -0.028377  -0.050622  -0.663585
     3  C   -0.013460   0.108278   6.857256  -0.008140  -0.051589  -1.526718
     4  H    0.396026  -0.028377  -0.008140   0.525176  -0.035421  -0.016314
     5  H    0.388836  -0.050622  -0.051589  -0.035421   0.530595  -0.000799
     6  C    0.542952  -0.663585  -1.526718  -0.016314  -0.000799  10.617329
     7  H   -0.004805   0.003923   0.424266  -0.013627   0.007656  -0.113643
     8  H   -0.061047   0.014606   0.421538   0.010360  -0.014593  -0.052649
     9  N   -0.356960   0.308694   0.260689   0.019737   0.023227  -1.729233
    10  H   -0.009984   0.371480  -0.000431   0.012793  -0.021016   0.069497
    11  H   -0.086399   0.412855   0.047614  -0.018828   0.018803  -0.130042
    12  H   -0.043354  -0.015702   0.074681  -0.001304   0.011996  -0.312601
    13  C   -0.132532   0.172781   0.093993   0.001072   0.007809  -1.941663
    14  H    0.010248  -0.048607  -0.024941   0.002319   0.000657   0.522006
    15  O   -0.004310   0.008634  -0.013566   0.000129  -0.000279  -0.100187
    16  O    0.009281  -0.012139  -0.007852   0.000022   0.000678   0.039280
    17  H    0.004754   0.004507  -0.040349   0.000377  -0.000108   0.040144
    18  C    0.000108  -0.006556  -0.005982  -0.000133   0.000138  -0.017784
    19  C    0.000667  -0.001782  -0.000579  -0.000006  -0.000002   0.008864
    20  C    0.000484  -0.000008  -0.003104  -0.000054   0.000053  -0.029032
    21  H    0.000020   0.000058  -0.000102   0.000001   0.000001  -0.000619
    22  H   -0.000014  -0.000038   0.000057   0.000000  -0.000001   0.000809
    23  C    0.013001  -0.038227  -0.003308  -0.001032   0.001008   0.025902
    24  H   -0.000051  -0.000175   0.000371   0.000001   0.000000   0.000490
    25  H    0.000050  -0.000070  -0.000233   0.000000   0.000001  -0.001290
    26  C   -0.003999   0.037521  -0.019373   0.001749  -0.000727   0.010336
    27  N    0.001127  -0.001771  -0.022636  -0.000003   0.000096  -0.051772
    28  H   -0.000228   0.000123   0.000112   0.000006   0.000025  -0.008077
    29  H    0.000189  -0.000962  -0.000289  -0.000001   0.000008   0.004848
    30  H    0.000141  -0.001964   0.001725  -0.000053   0.000089   0.005125
    31  H   -0.001270   0.002837   0.001882   0.000040  -0.000030  -0.017962
    32  O    0.004355  -0.010718  -0.004112   0.000057   0.000103   0.052652
    33  O    0.000702  -0.000753  -0.002412   0.000001   0.000001  -0.008392
    34  H   -0.000060   0.000549   0.000016   0.000006  -0.000003   0.000936
    35  Cu   0.092449  -0.277741  -0.251938  -0.013954   0.009740   0.737324
    36  Cl   0.003211   0.013992   0.021970  -0.000327   0.000670  -0.006096
               7          8          9         10         11         12
     1  C   -0.004805  -0.061047  -0.356960  -0.009984  -0.086399  -0.043354
     2  C    0.003923   0.014606   0.308694   0.371480   0.412855  -0.015702
     3  C    0.424266   0.421538   0.260689  -0.000431   0.047614   0.074681
     4  H   -0.013627   0.010360   0.019737   0.012793  -0.018828  -0.001304
     5  H    0.007656  -0.014593   0.023227  -0.021016   0.018803   0.011996
     6  C   -0.113643  -0.052649  -1.729233   0.069497  -0.130042  -0.312601
     7  H    0.526206  -0.045549   0.029343  -0.004401   0.006241   0.004711
     8  H   -0.045549   0.534170   0.010294   0.006404  -0.003854  -0.005267
     9  N    0.029343   0.010294   8.385039  -0.052827   0.029512   0.467775
    10  H   -0.004401   0.006404  -0.052827   0.530761  -0.053042  -0.021615
    11  H    0.006241  -0.003854   0.029512  -0.053042   0.550965   0.021381
    12  H    0.004711  -0.005267   0.467775  -0.021615   0.021381   0.338241
    13  C    0.037702  -0.028888   0.737428  -0.013397   0.034620   0.083202
    14  H   -0.024077   0.013252  -0.104583   0.003893  -0.008545  -0.007271
    15  O   -0.003210   0.003651  -0.019982   0.000693   0.000762  -0.009728
    16  O    0.001334   0.000422  -0.006656  -0.000122   0.000332  -0.000188
    17  H   -0.007229  -0.003434   0.002575   0.000578  -0.000641  -0.000059
    18  C    0.000007   0.000167  -0.033082   0.000592   0.000613  -0.002473
    19  C    0.000035  -0.000013  -0.009387   0.000231  -0.000317  -0.000955
    20  C   -0.000005   0.000089  -0.008815  -0.000134   0.001023  -0.000553
    21  H    0.000004  -0.000004   0.000356   0.000000  -0.000012   0.000059
    22  H   -0.000001   0.000003  -0.000338   0.000018   0.000003  -0.000100
    23  C    0.000192  -0.000802  -0.003144  -0.006515   0.008635   0.010551
    24  H    0.000014  -0.000008   0.001109  -0.000052   0.000072   0.000268
    25  H    0.000000   0.000007  -0.000864   0.000044  -0.000050  -0.000114
    26  C   -0.000556   0.000369   0.027446   0.006084  -0.013038  -0.011058
    27  N   -0.000454   0.001966  -0.069520   0.006189  -0.002727  -0.016692
    28  H    0.000017  -0.000026   0.003629  -0.000090   0.000160   0.001113
    29  H   -0.000025  -0.000004  -0.000503  -0.000054   0.000046   0.000607
    30  H    0.000036  -0.000135   0.010075  -0.001259   0.001567   0.002585
    31  H   -0.000070  -0.000172  -0.000654   0.000399  -0.000273  -0.000011
    32  O   -0.000166  -0.000306  -0.005217   0.000173  -0.001457   0.001759
    33  O   -0.000038  -0.000008  -0.001635   0.000019  -0.000381   0.000034
    34  H   -0.000034  -0.000003   0.000844   0.000018   0.000015  -0.000070
    35  Cu  -0.005447   0.005265  -0.523132   0.003135  -0.006404  -0.008303
    36  Cl   0.000660  -0.001201   0.028949  -0.011047   0.000516   0.006111
              13         14         15         16         17         18
     1  C   -0.132532   0.010248  -0.004310   0.009281   0.004754   0.000108
     2  C    0.172781  -0.048607   0.008634  -0.012139   0.004507  -0.006556
     3  C    0.093993  -0.024941  -0.013566  -0.007852  -0.040349  -0.005982
     4  H    0.001072   0.002319   0.000129   0.000022   0.000377  -0.000133
     5  H    0.007809   0.000657  -0.000279   0.000678  -0.000108   0.000138
     6  C   -1.941663   0.522006  -0.100187   0.039280   0.040144  -0.017784
     7  H    0.037702  -0.024077  -0.003210   0.001334  -0.007229   0.000007
     8  H   -0.028888   0.013252   0.003651   0.000422  -0.003434   0.000167
     9  N    0.737428  -0.104583  -0.019982  -0.006656   0.002575  -0.033082
    10  H   -0.013397   0.003893   0.000693  -0.000122   0.000578   0.000592
    11  H    0.034620  -0.008545   0.000762   0.000332  -0.000641   0.000613
    12  H    0.083202  -0.007271  -0.009728  -0.000188  -0.000059  -0.002473
    13  C    6.697265  -0.183328   0.340658   0.225148  -0.011858   0.029429
    14  H   -0.183328   0.521869   0.011796  -0.001038  -0.002767   0.000293
    15  O    0.340658   0.011796   8.049434  -0.068757   0.009929  -0.019529
    16  O    0.225148  -0.001038  -0.068757   8.019394   0.213439  -0.000473
    17  H   -0.011858  -0.002767   0.009929   0.213439   0.341799   0.000115
    18  C    0.029429   0.000293  -0.019529  -0.000473   0.000115   5.494497
    19  C   -0.004737   0.000208   0.000732   0.000169   0.000013   0.299199
    20  C    0.017100  -0.000861  -0.007976  -0.000521  -0.000143   0.100075
    21  H    0.000513  -0.000146   0.000401   0.000015   0.000002  -0.060136
    22  H   -0.000789   0.000111  -0.000192   0.000005  -0.000001  -0.048443
    23  C    0.022003  -0.004517   0.057897   0.000189  -0.000867  -0.485526
    24  H   -0.000620  -0.000127  -0.000138   0.000058  -0.000047  -0.015386
    25  H    0.000956  -0.000112  -0.000377  -0.000031  -0.000010   0.007878
    26  C   -0.049340   0.001699  -0.025158   0.001373   0.002330   0.158143
    27  N    0.063060   0.001444  -0.033465  -0.001774   0.000966   0.224444
    28  H    0.006276  -0.000549   0.002245   0.000026   0.000005   0.410759
    29  H   -0.002381   0.000501  -0.001873   0.000083   0.000007   0.367906
    30  H   -0.000375  -0.000117   0.004161   0.000183  -0.000005  -0.065170
    31  H    0.004857  -0.000208   0.008424  -0.002474   0.001144  -0.031845
    32  O   -0.027019   0.002554  -0.015890  -0.000720   0.000763   0.011810
    33  O    0.005875  -0.002228   0.000410  -0.000008   0.000092  -0.006870
    34  H   -0.000706   0.000720   0.000299   0.000039   0.000050   0.003090
    35  Cu  -0.615289   0.078999   0.226739  -0.009504  -0.011438  -0.187767
    36  Cl  -0.055402  -0.001894   0.004231  -0.000444  -0.000540   0.001927
              19         20         21         22         23         24
     1  C    0.000667   0.000484   0.000020  -0.000014   0.013001  -0.000051
     2  C   -0.001782  -0.000008   0.000058  -0.000038  -0.038227  -0.000175
     3  C   -0.000579  -0.003104  -0.000102   0.000057  -0.003308   0.000371
     4  H   -0.000006  -0.000054   0.000001   0.000000  -0.001032   0.000001
     5  H   -0.000002   0.000053   0.000001  -0.000001   0.001008   0.000000
     6  C    0.008864  -0.029032  -0.000619   0.000809   0.025902   0.000490
     7  H    0.000035  -0.000005   0.000004  -0.000001   0.000192   0.000014
     8  H   -0.000013   0.000089  -0.000004   0.000003  -0.000802  -0.000008
     9  N   -0.009387  -0.008815   0.000356  -0.000338  -0.003144   0.001109
    10  H    0.000231  -0.000134   0.000000   0.000018  -0.006515  -0.000052
    11  H   -0.000317   0.001023  -0.000012   0.000003   0.008635   0.000072
    12  H   -0.000955  -0.000553   0.000059  -0.000100   0.010551   0.000268
    13  C   -0.004737   0.017100   0.000513  -0.000789   0.022003  -0.000620
    14  H    0.000208  -0.000861  -0.000146   0.000111  -0.004517  -0.000127
    15  O    0.000732  -0.007976   0.000401  -0.000192   0.057897  -0.000138
    16  O    0.000169  -0.000521   0.000015   0.000005   0.000189   0.000058
    17  H    0.000013  -0.000143   0.000002  -0.000001  -0.000867  -0.000047
    18  C    0.299199   0.100075  -0.060136  -0.048443  -0.485526  -0.015386
    19  C    5.333808   0.071872   0.400185   0.419684   0.252445  -0.033935
    20  C    0.071872   6.484591  -0.057037  -0.020449  -1.011315   0.369017
    21  H    0.400185  -0.057037   0.537719  -0.037088   0.005356  -0.013354
    22  H    0.419684  -0.020449  -0.037088   0.523241  -0.011040   0.009446
    23  C    0.252445  -1.011315   0.005356  -0.011040  10.297031   0.009640
    24  H   -0.033935   0.369017  -0.013354   0.009446   0.009640   0.532358
    25  H   -0.002326   0.407268   0.006677  -0.013747  -0.094155  -0.047830
    26  C   -0.107464   0.156327   0.003281   0.007238  -2.127306  -0.040130
    27  N   -0.224736   0.159452   0.028530   0.016294  -1.583500  -0.001943
    28  H   -0.074049   0.034619   0.019357  -0.020119  -0.091542  -0.003919
    29  H   -0.009656   0.008909  -0.021458   0.011748   0.072604   0.005451
    30  H    0.016116  -0.056714   0.001873   0.001380   0.549860   0.014262
    31  H   -0.020205   0.014778   0.011751  -0.000598  -0.301607  -0.002411
    32  O   -0.004621  -0.000731  -0.000506   0.000096  -0.142184   0.004469
    33  O    0.007270  -0.012124   0.000480  -0.000140   0.044644   0.000609
    34  H    0.008797  -0.004998  -0.000131   0.000440   0.001973  -0.004561
    35  Cu  -0.041972  -0.267589   0.001573  -0.008119   0.573954   0.017731
    36  Cl   0.001756   0.031377  -0.000112   0.002278  -0.129967  -0.000457
              25         26         27         28         29         30
     1  C    0.000050  -0.003999   0.001127  -0.000228   0.000189   0.000141
     2  C   -0.000070   0.037521  -0.001771   0.000123  -0.000962  -0.001964
     3  C   -0.000233  -0.019373  -0.022636   0.000112  -0.000289   0.001725
     4  H    0.000000   0.001749  -0.000003   0.000006  -0.000001  -0.000053
     5  H    0.000001  -0.000727   0.000096   0.000025   0.000008   0.000089
     6  C   -0.001290   0.010336  -0.051772  -0.008077   0.004848   0.005125
     7  H    0.000000  -0.000556  -0.000454   0.000017  -0.000025   0.000036
     8  H    0.000007   0.000369   0.001966  -0.000026  -0.000004  -0.000135
     9  N   -0.000864   0.027446  -0.069520   0.003629  -0.000503   0.010075
    10  H    0.000044   0.006084   0.006189  -0.000090  -0.000054  -0.001259
    11  H   -0.000050  -0.013038  -0.002727   0.000160   0.000046   0.001567
    12  H   -0.000114  -0.011058  -0.016692   0.001113   0.000607   0.002585
    13  C    0.000956  -0.049340   0.063060   0.006276  -0.002381  -0.000375
    14  H   -0.000112   0.001699   0.001444  -0.000549   0.000501  -0.000117
    15  O   -0.000377  -0.025158  -0.033465   0.002245  -0.001873   0.004161
    16  O   -0.000031   0.001373  -0.001774   0.000026   0.000083   0.000183
    17  H   -0.000010   0.002330   0.000966   0.000005   0.000007  -0.000005
    18  C    0.007878   0.158143   0.224444   0.410759   0.367906  -0.065170
    19  C   -0.002326  -0.107464  -0.224736  -0.074049  -0.009656   0.016116
    20  C    0.407268   0.156327   0.159452   0.034619   0.008909  -0.056714
    21  H    0.006677   0.003281   0.028530   0.019357  -0.021458   0.001873
    22  H   -0.013747   0.007238   0.016294  -0.020119   0.011748   0.001380
    23  C   -0.094155  -2.127306  -1.583500  -0.091542   0.072604   0.549860
    24  H   -0.047830  -0.040130  -0.001943  -0.003919   0.005451   0.014262
    25  H    0.541268   0.043866   0.033541   0.004876  -0.003813  -0.029055
    26  C    0.043866   6.628328   0.737944   0.014615  -0.022441  -0.191321
    27  N    0.033541   0.737944   8.375748   0.019513  -0.052505  -0.120623
    28  H    0.004876   0.014615   0.019513   0.541896  -0.050683  -0.001168
    29  H   -0.003813  -0.022441  -0.052505  -0.050683   0.534303   0.004541
    30  H   -0.029055  -0.191321  -0.120623  -0.001168   0.004541   0.528042
    31  H    0.000714   0.103221   0.443350   0.016899  -0.016816  -0.001874
    32  O   -0.004492   0.375444  -0.006312   0.001269   0.000970   0.016700
    33  O    0.002532   0.193562  -0.000585  -0.000015   0.000353  -0.003354
    34  H   -0.006298  -0.005341   0.005387  -0.000265   0.000207  -0.004348
    35  Cu  -0.016584  -0.371847  -0.590214  -0.013038   0.000386   0.091397
    36  Cl   0.001736   0.048983   0.050916   0.003935  -0.006099  -0.017268
              31         32         33         34         35         36
     1  C   -0.001270   0.004355   0.000702  -0.000060   0.092449   0.003211
     2  C    0.002837  -0.010718  -0.000753   0.000549  -0.277741   0.013992
     3  C    0.001882  -0.004112  -0.002412   0.000016  -0.251938   0.021970
     4  H    0.000040   0.000057   0.000001   0.000006  -0.013954  -0.000327
     5  H   -0.000030   0.000103   0.000001  -0.000003   0.009740   0.000670
     6  C   -0.017962   0.052652  -0.008392   0.000936   0.737324  -0.006096
     7  H   -0.000070  -0.000166  -0.000038  -0.000034  -0.005447   0.000660
     8  H   -0.000172  -0.000306  -0.000008  -0.000003   0.005265  -0.001201
     9  N   -0.000654  -0.005217  -0.001635   0.000844  -0.523132   0.028949
    10  H    0.000399   0.000173   0.000019   0.000018   0.003135  -0.011047
    11  H   -0.000273  -0.001457  -0.000381   0.000015  -0.006404   0.000516
    12  H   -0.000011   0.001759   0.000034  -0.000070  -0.008303   0.006111
    13  C    0.004857  -0.027019   0.005875  -0.000706  -0.615289  -0.055402
    14  H   -0.000208   0.002554  -0.002228   0.000720   0.078999  -0.001894
    15  O    0.008424  -0.015890   0.000410   0.000299   0.226739   0.004231
    16  O   -0.002474  -0.000720  -0.000008   0.000039  -0.009504  -0.000444
    17  H    0.001144   0.000763   0.000092   0.000050  -0.011438  -0.000540
    18  C   -0.031845   0.011810  -0.006870   0.003090  -0.187767   0.001927
    19  C   -0.020205  -0.004621   0.007270   0.008797  -0.041972   0.001756
    20  C    0.014778  -0.000731  -0.012124  -0.004998  -0.267589   0.031377
    21  H    0.011751  -0.000506   0.000480  -0.000131   0.001573  -0.000112
    22  H   -0.000598   0.000096  -0.000140   0.000440  -0.008119   0.002278
    23  C   -0.301607  -0.142184   0.044644   0.001973   0.573954  -0.129967
    24  H   -0.002411   0.004469   0.000609  -0.004561   0.017731  -0.000457
    25  H    0.000714  -0.004492   0.002532  -0.006298  -0.016584   0.001736
    26  C    0.103221   0.375444   0.193562  -0.005341  -0.371847   0.048983
    27  N    0.443350  -0.006312  -0.000585   0.005387  -0.590214   0.050916
    28  H    0.016899   0.001269  -0.000015  -0.000265  -0.013038   0.003935
    29  H   -0.016816   0.000970   0.000353   0.000207   0.000386  -0.006099
    30  H   -0.001874   0.016700  -0.003354  -0.004348   0.091397  -0.017268
    31  H    0.356118  -0.002185  -0.002214   0.001699   0.013840   0.008397
    32  O   -0.002185   8.233593  -0.081765   0.012031   0.095205  -0.022793
    33  O   -0.002214  -0.081765   8.071482   0.202938  -0.012505  -0.000572
    34  H    0.001699   0.012031   0.202938   0.353639  -0.009115  -0.000236
    35  Cu   0.013840   0.095205  -0.012505  -0.009115  30.232608  -0.004115
    36  Cl   0.008397  -0.022793  -0.000572  -0.000236  -0.004115  17.517213
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.001082   0.007016   0.009832   0.000375  -0.000799  -0.009222
     2  C    0.007016  -0.007249  -0.014848  -0.000580  -0.000491   0.023372
     3  C    0.009832  -0.014848  -0.040703  -0.001728   0.001817   0.063163
     4  H    0.000375  -0.000580  -0.001728   0.000187   0.000069   0.002049
     5  H   -0.000799  -0.000491   0.001817   0.000069   0.000232  -0.002025
     6  C   -0.009222   0.023372   0.063163   0.002049  -0.002025  -0.132744
     7  H    0.000245  -0.001158  -0.001200  -0.000186   0.000220   0.001973
     8  H    0.000481  -0.000203  -0.001676  -0.000058   0.000000   0.001134
     9  N    0.000905  -0.017774  -0.029154  -0.000271   0.001019   0.063759
    10  H    0.000029   0.000669   0.001397   0.000088  -0.000010  -0.003300
    11  H    0.000284  -0.002222  -0.001199  -0.000165   0.000229   0.001705
    12  H   -0.000221  -0.001297  -0.000983  -0.000043   0.000110   0.004760
    13  C    0.002149  -0.004252  -0.017418  -0.000116   0.000046   0.058669
    14  H   -0.001559   0.001035   0.007334   0.000200  -0.000004  -0.016090
    15  O   -0.000439  -0.000241   0.005704  -0.000075   0.000099  -0.021100
    16  O   -0.000083  -0.000537   0.001719  -0.000059   0.000065  -0.007625
    17  H   -0.000059   0.000299   0.000258   0.000056  -0.000050   0.000752
    18  C   -0.000076   0.000197   0.000201  -0.000002   0.000002   0.000561
    19  C   -0.000030   0.000081  -0.000024   0.000003  -0.000003  -0.000143
    20  C   -0.000008  -0.000280  -0.000227  -0.000023   0.000012   0.001733
    21  H   -0.000001   0.000002   0.000011   0.000000   0.000000  -0.000011
    22  H    0.000000  -0.000002  -0.000007   0.000000   0.000000  -0.000013
    23  C   -0.000432   0.001546  -0.000227   0.000115  -0.000084   0.000574
    24  H    0.000004  -0.000015  -0.000056   0.000000   0.000000   0.000050
    25  H   -0.000002   0.000012   0.000017   0.000000   0.000000  -0.000009
    26  C    0.000780  -0.001634  -0.002247  -0.000084   0.000051   0.000966
    27  N    0.000206  -0.000982  -0.002444  -0.000020   0.000008   0.003538
    28  H    0.000013  -0.000108  -0.000026  -0.000004   0.000005   0.000236
    29  H   -0.000006   0.000029   0.000001   0.000002  -0.000003   0.000019
    30  H    0.000008  -0.000029   0.000026   0.000006  -0.000004  -0.000227
    31  H   -0.000037  -0.000063   0.000392  -0.000012   0.000012  -0.000773
    32  O   -0.000484   0.000729   0.002612   0.000014  -0.000013  -0.002338
    33  O   -0.000023   0.000046   0.000117   0.000000  -0.000001   0.000024
    34  H    0.000001  -0.000004  -0.000034   0.000002  -0.000001   0.000044
    35  Cu  -0.006806   0.013544   0.022090   0.000376  -0.000314  -0.033816
    36  Cl   0.000535  -0.000523  -0.000500  -0.000103   0.000086  -0.001118
               7          8          9         10         11         12
     1  C    0.000245   0.000481   0.000905   0.000029   0.000284  -0.000221
     2  C   -0.001158  -0.000203  -0.017774   0.000669  -0.002222  -0.001297
     3  C   -0.001200  -0.001676  -0.029154   0.001397  -0.001199  -0.000983
     4  H   -0.000186  -0.000058  -0.000271   0.000088  -0.000165  -0.000043
     5  H    0.000220   0.000000   0.001019  -0.000010   0.000229   0.000110
     6  C    0.001973   0.001134   0.063759  -0.003300   0.001705   0.004760
     7  H    0.000947  -0.000133  -0.000083   0.000028   0.000069   0.000064
     8  H   -0.000133  -0.000374  -0.000157  -0.000043  -0.000092   0.000062
     9  N   -0.000083  -0.000157   0.102453   0.002037  -0.003126  -0.007604
    10  H    0.000028  -0.000043   0.002037  -0.000433   0.000113   0.000447
    11  H    0.000069  -0.000092  -0.003126   0.000113   0.001564   0.000139
    12  H    0.000064   0.000062  -0.007604   0.000447   0.000139  -0.002951
    13  C   -0.001616   0.001037  -0.020493   0.000846  -0.000550  -0.002378
    14  H    0.000741  -0.000092   0.005044  -0.000279   0.000668   0.000625
    15  O    0.000247  -0.000334  -0.006804  -0.000320   0.000537   0.002556
    16  O    0.000281  -0.000271   0.001323  -0.000027   0.000085   0.000498
    17  H   -0.000145   0.000158   0.000092  -0.000006  -0.000017  -0.000071
    18  C   -0.000007   0.000001  -0.000130  -0.000040   0.000063   0.000247
    19  C   -0.000001   0.000006   0.000379   0.000020  -0.000041  -0.000112
    20  C   -0.000011  -0.000009  -0.003590   0.000031   0.000078   0.000197
    21  H    0.000000   0.000000  -0.000030  -0.000001   0.000003   0.000011
    22  H    0.000000   0.000000   0.000036   0.000000  -0.000005  -0.000007
    23  C   -0.000044   0.000120   0.007894   0.000411  -0.000756  -0.001219
    24  H   -0.000001   0.000000  -0.000026   0.000003  -0.000016  -0.000017
    25  H    0.000000   0.000000   0.000000  -0.000003   0.000014   0.000010
    26  C   -0.000057  -0.000084  -0.003453  -0.000228  -0.000237   0.000391
    27  N   -0.000048  -0.000027   0.001803   0.000061  -0.000452  -0.000594
    28  H   -0.000001  -0.000003  -0.001079   0.000010   0.000029   0.000096
    29  H    0.000000   0.000005   0.000375   0.000007  -0.000013  -0.000073
    30  H    0.000004   0.000001   0.000048   0.000025  -0.000022  -0.000032
    31  H    0.000017  -0.000022  -0.001079  -0.000027   0.000113   0.000260
    32  O    0.000048   0.000022  -0.002271   0.000000   0.000489   0.000255
    33  O    0.000003   0.000001   0.000029   0.000000   0.000048   0.000009
    34  H   -0.000002   0.000001  -0.000027   0.000005  -0.000029  -0.000010
    35  Cu   0.000444   0.000420   0.003408  -0.001091   0.003481   0.002436
    36  Cl   0.000010  -0.000098  -0.015649  -0.000123   0.000249   0.000900
              13         14         15         16         17         18
     1  C    0.002149  -0.001559  -0.000439  -0.000083  -0.000059  -0.000076
     2  C   -0.004252   0.001035  -0.000241  -0.000537   0.000299   0.000197
     3  C   -0.017418   0.007334   0.005704   0.001719   0.000258   0.000201
     4  H   -0.000116   0.000200  -0.000075  -0.000059   0.000056  -0.000002
     5  H    0.000046  -0.000004   0.000099   0.000065  -0.000050   0.000002
     6  C    0.058669  -0.016090  -0.021100  -0.007625   0.000752   0.000561
     7  H   -0.001616   0.000741   0.000247   0.000281  -0.000145  -0.000007
     8  H    0.001037  -0.000092  -0.000334  -0.000271   0.000158   0.000001
     9  N   -0.020493   0.005044  -0.006804   0.001323   0.000092  -0.000130
    10  H    0.000846  -0.000279  -0.000320  -0.000027  -0.000006  -0.000040
    11  H   -0.000550   0.000668   0.000537   0.000085  -0.000017   0.000063
    12  H   -0.002378   0.000625   0.002556   0.000498  -0.000071   0.000247
    13  C   -0.037977   0.006173   0.004152   0.000732   0.000098  -0.001341
    14  H    0.006173  -0.000256   0.000168   0.000401  -0.000271   0.000179
    15  O    0.004152   0.000168   0.066726   0.000647  -0.000172   0.000740
    16  O    0.000732   0.000401   0.000647   0.004493  -0.001071   0.000075
    17  H    0.000098  -0.000271  -0.000172  -0.001071   0.000804  -0.000010
    18  C   -0.001341   0.000179   0.000740   0.000075  -0.000010  -0.009556
    19  C    0.000449  -0.000102  -0.000727  -0.000037   0.000006   0.007170
    20  C   -0.001744   0.000791   0.002706   0.000123   0.000002  -0.009831
    21  H   -0.000033   0.000006   0.000068   0.000004  -0.000001  -0.000536
    22  H    0.000027  -0.000007  -0.000062  -0.000002   0.000000   0.000046
    23  C    0.003179  -0.001340  -0.007910  -0.000603   0.000076   0.019527
    24  H    0.000050   0.000006  -0.000123  -0.000011   0.000004   0.000431
    25  H   -0.000014   0.000002   0.000055   0.000002  -0.000001  -0.001009
    26  C    0.000206   0.000228  -0.000442   0.000047   0.000033  -0.005485
    27  N    0.000402   0.000289  -0.011627  -0.000141   0.000066  -0.012666
    28  H   -0.000236   0.000098   0.000692   0.000024  -0.000001  -0.002219
    29  H    0.000193  -0.000048  -0.000356  -0.000030   0.000005   0.000691
    30  H    0.000122  -0.000049  -0.000089  -0.000009  -0.000003   0.001387
    31  H   -0.000418   0.000206   0.002533   0.000272  -0.000050  -0.000619
    32  O    0.000213   0.000171   0.003917   0.000209  -0.000048  -0.000520
    33  O    0.000004   0.000002   0.000108   0.000004  -0.000002  -0.000339
    34  H    0.000006  -0.000003  -0.000046  -0.000003   0.000002   0.000114
    35  Cu   0.007801  -0.004073  -0.021084  -0.000883   0.000002   0.007488
    36  Cl  -0.000417   0.000385   0.004158   0.000093   0.000006  -0.000077
              19         20         21         22         23         24
     1  C   -0.000030  -0.000008  -0.000001   0.000000  -0.000432   0.000004
     2  C    0.000081  -0.000280   0.000002  -0.000002   0.001546  -0.000015
     3  C   -0.000024  -0.000227   0.000011  -0.000007  -0.000227  -0.000056
     4  H    0.000003  -0.000023   0.000000   0.000000   0.000115   0.000000
     5  H   -0.000003   0.000012   0.000000   0.000000  -0.000084   0.000000
     6  C   -0.000143   0.001733  -0.000011  -0.000013   0.000574   0.000050
     7  H   -0.000001  -0.000011   0.000000   0.000000  -0.000044  -0.000001
     8  H    0.000006  -0.000009   0.000000   0.000000   0.000120   0.000000
     9  N    0.000379  -0.003590  -0.000030   0.000036   0.007894  -0.000026
    10  H    0.000020   0.000031  -0.000001   0.000000   0.000411   0.000003
    11  H   -0.000041   0.000078   0.000003  -0.000005  -0.000756  -0.000016
    12  H   -0.000112   0.000197   0.000011  -0.000007  -0.001219  -0.000017
    13  C    0.000449  -0.001744  -0.000033   0.000027   0.003179   0.000050
    14  H   -0.000102   0.000791   0.000006  -0.000007  -0.001340   0.000006
    15  O   -0.000727   0.002706   0.000068  -0.000062  -0.007910  -0.000123
    16  O   -0.000037   0.000123   0.000004  -0.000002  -0.000603  -0.000011
    17  H    0.000006   0.000002  -0.000001   0.000000   0.000076   0.000004
    18  C    0.007170  -0.009831  -0.000536   0.000046   0.019527   0.000431
    19  C    0.002943  -0.000882  -0.000975  -0.000326   0.002804   0.000192
    20  C   -0.000882  -0.022386   0.001577  -0.000339   0.025446  -0.001829
    21  H   -0.000975   0.001577   0.000247   0.000026  -0.002541  -0.000141
    22  H   -0.000326  -0.000339   0.000026   0.000198   0.000963  -0.000042
    23  C    0.002804   0.025446  -0.002541   0.000963  -0.043647   0.003505
    24  H    0.000192  -0.001829  -0.000141  -0.000042   0.003505  -0.000144
    25  H   -0.000083   0.000710   0.000221  -0.000050  -0.001740  -0.000213
    26  C    0.003326  -0.004551   0.000281  -0.000110   0.037159  -0.000185
    27  N   -0.004042  -0.015097   0.001295  -0.000170   0.027930  -0.001378
    28  H   -0.000783   0.000591   0.000341  -0.000041  -0.001797  -0.000176
    29  H    0.000111  -0.000365  -0.000149   0.000004   0.000709   0.000087
    30  H   -0.001730   0.005322   0.000046  -0.000062  -0.012766  -0.000110
    31  H   -0.001516   0.002663   0.000340  -0.000088  -0.006199  -0.000295
    32  O   -0.000454   0.001988   0.000064  -0.000043  -0.007020  -0.000117
    33  O   -0.000105  -0.000051   0.000043  -0.000032  -0.001999  -0.000178
    34  H    0.000085  -0.000834  -0.000036   0.000016   0.002182   0.000082
    35  Cu  -0.004167   0.020611   0.000030   0.000220  -0.054449   0.000327
    36  Cl   0.000394   0.000919   0.000092  -0.000104  -0.000967  -0.000128
              25         26         27         28         29         30
     1  C   -0.000002   0.000780   0.000206   0.000013  -0.000006   0.000008
     2  C    0.000012  -0.001634  -0.000982  -0.000108   0.000029  -0.000029
     3  C    0.000017  -0.002247  -0.002444  -0.000026   0.000001   0.000026
     4  H    0.000000  -0.000084  -0.000020  -0.000004   0.000002   0.000006
     5  H    0.000000   0.000051   0.000008   0.000005  -0.000003  -0.000004
     6  C   -0.000009   0.000966   0.003538   0.000236   0.000019  -0.000227
     7  H    0.000000  -0.000057  -0.000048  -0.000001   0.000000   0.000004
     8  H    0.000000  -0.000084  -0.000027  -0.000003   0.000005   0.000001
     9  N    0.000000  -0.003453   0.001803  -0.001079   0.000375   0.000048
    10  H   -0.000003  -0.000228   0.000061   0.000010   0.000007   0.000025
    11  H    0.000014  -0.000237  -0.000452   0.000029  -0.000013  -0.000022
    12  H    0.000010   0.000391  -0.000594   0.000096  -0.000073  -0.000032
    13  C   -0.000014   0.000206   0.000402  -0.000236   0.000193   0.000122
    14  H    0.000002   0.000228   0.000289   0.000098  -0.000048  -0.000049
    15  O    0.000055  -0.000442  -0.011627   0.000692  -0.000356  -0.000089
    16  O    0.000002   0.000047  -0.000141   0.000024  -0.000030  -0.000009
    17  H   -0.000001   0.000033   0.000066  -0.000001   0.000005  -0.000003
    18  C   -0.001009  -0.005485  -0.012666  -0.002219   0.000691   0.001387
    19  C   -0.000083   0.003326  -0.004042  -0.000783   0.000111  -0.001730
    20  C    0.000710  -0.004551  -0.015097   0.000591  -0.000365   0.005322
    21  H    0.000221   0.000281   0.001295   0.000341  -0.000149   0.000046
    22  H   -0.000050  -0.000110  -0.000170  -0.000041   0.000004  -0.000062
    23  C   -0.001740   0.037159   0.027930  -0.001797   0.000709  -0.012766
    24  H   -0.000213  -0.000185  -0.001378  -0.000176   0.000087  -0.000110
    25  H    0.001017  -0.000557   0.001000   0.000203  -0.000066   0.000610
    26  C   -0.000557  -0.038970  -0.016007  -0.000303   0.000241   0.004587
    27  N    0.001000  -0.016007   0.130671  -0.001914   0.000497   0.003201
    28  H    0.000203  -0.000303  -0.001914   0.003352  -0.000438   0.000666
    29  H   -0.000066   0.000241   0.000497  -0.000438   0.000206  -0.000133
    30  H    0.000610   0.004587   0.003201   0.000666  -0.000133   0.000414
    31  H    0.000211  -0.000166  -0.003766   0.000790  -0.000327   0.000421
    32  O    0.000064   0.002355  -0.003468   0.000356  -0.000160   0.000402
    33  O    0.000116   0.000774   0.000550   0.000070  -0.000027   0.000406
    34  H   -0.000132  -0.000366  -0.000505  -0.000052   0.000017  -0.000181
    35  Cu   0.000409   0.030853   0.004014   0.002710  -0.000621  -0.002021
    36  Cl  -0.000031  -0.005034  -0.015543   0.000629  -0.000343   0.001147
              31         32         33         34         35         36
     1  C   -0.000037  -0.000484  -0.000023   0.000001  -0.006806   0.000535
     2  C   -0.000063   0.000729   0.000046  -0.000004   0.013544  -0.000523
     3  C    0.000392   0.002612   0.000117  -0.000034   0.022090  -0.000500
     4  H   -0.000012   0.000014   0.000000   0.000002   0.000376  -0.000103
     5  H    0.000012  -0.000013  -0.000001  -0.000001  -0.000314   0.000086
     6  C   -0.000773  -0.002338   0.000024   0.000044  -0.033816  -0.001118
     7  H    0.000017   0.000048   0.000003  -0.000002   0.000444   0.000010
     8  H   -0.000022   0.000022   0.000001   0.000001   0.000420  -0.000098
     9  N   -0.001079  -0.002271   0.000029  -0.000027   0.003408  -0.015649
    10  H   -0.000027   0.000000   0.000000   0.000005  -0.001091  -0.000123
    11  H    0.000113   0.000489   0.000048  -0.000029   0.003481   0.000249
    12  H    0.000260   0.000255   0.000009  -0.000010   0.002436   0.000900
    13  C   -0.000418   0.000213   0.000004   0.000006   0.007801  -0.000417
    14  H    0.000206   0.000171   0.000002  -0.000003  -0.004073   0.000385
    15  O    0.002533   0.003917   0.000108  -0.000046  -0.021084   0.004158
    16  O    0.000272   0.000209   0.000004  -0.000003  -0.000883   0.000093
    17  H   -0.000050  -0.000048  -0.000002   0.000002   0.000002   0.000006
    18  C   -0.000619  -0.000520  -0.000339   0.000114   0.007488  -0.000077
    19  C   -0.001516  -0.000454  -0.000105   0.000085  -0.004167   0.000394
    20  C    0.002663   0.001988  -0.000051  -0.000834   0.020611   0.000919
    21  H    0.000340   0.000064   0.000043  -0.000036   0.000030   0.000092
    22  H   -0.000088  -0.000043  -0.000032   0.000016   0.000220  -0.000104
    23  C   -0.006199  -0.007020  -0.001999   0.002182  -0.054449  -0.000967
    24  H   -0.000295  -0.000117  -0.000178   0.000082   0.000327  -0.000128
    25  H    0.000211   0.000064   0.000116  -0.000132   0.000409  -0.000031
    26  C   -0.000166   0.002355   0.000774  -0.000366   0.030853  -0.005034
    27  N   -0.003766  -0.003468   0.000550  -0.000505   0.004014  -0.015543
    28  H    0.000790   0.000356   0.000070  -0.000052   0.002710   0.000629
    29  H   -0.000327  -0.000160  -0.000027   0.000017  -0.000621  -0.000343
    30  H    0.000421   0.000402   0.000406  -0.000181  -0.002021   0.001147
    31  H   -0.000130   0.001321   0.000258  -0.000109   0.001722   0.001012
    32  O    0.001321   0.007943   0.000254   0.000005  -0.007915   0.002225
    33  O    0.000258   0.000254   0.000116  -0.000234  -0.000052   0.000081
    34  H   -0.000109   0.000005  -0.000234   0.000239  -0.000137  -0.000024
    35  Cu   0.001722  -0.007915  -0.000052  -0.000137   0.747491   0.009658
    36  Cl   0.001012   0.002225   0.000081  -0.000024   0.009658   0.102777
 Mulliken charges and spin densities:
               1          2
     1  C   -0.370382   0.003659
     2  C   -0.061581  -0.005918
     3  C   -0.313333   0.001991
     4  H    0.167703   0.000014
     5  H    0.173000   0.000281
     6  C    0.049964  -0.001473
     7  H    0.180986   0.000645
     8  H    0.195400  -0.000228
     9  N   -0.420192   0.077805
    10  H    0.182984   0.000297
    11  H    0.190274   0.001018
    12  H    0.432345  -0.003539
    13  C    0.486578  -0.002445
    14  H    0.243347   0.000578
    15  O   -0.406609   0.023859
    16  O   -0.398767  -0.000293
    17  H    0.455905   0.000741
    18  C   -0.124032  -0.005344
    19  C   -0.285307   0.001690
    20  C   -0.374871   0.003440
    21  H    0.172496   0.000251
    22  H    0.168365   0.000024
    23  C    0.089668  -0.011599
    24  H    0.199779  -0.000459
    25  H    0.170034   0.000761
    26  C    0.429242   0.002077
    27  N   -0.388735   0.084640
    28  H    0.182294   0.001728
    29  H    0.175898   0.000038
    30  H    0.244945   0.001381
    31  H    0.412531  -0.003154
    32  O   -0.482809   0.000803
    33  O   -0.395007   0.000020
    34  H    0.442477   0.000032
    35  Cu   0.065670   0.742105
    36  Cl  -0.490261   0.084573
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.029679   0.003954
     2  C    0.311677  -0.004603
     3  C    0.063054   0.002408
     6  C    0.293311  -0.000896
     9  N    0.012153   0.074266
    13  C    0.486578  -0.002445
    15  O   -0.406609   0.023859
    16  O    0.057138   0.000449
    18  C    0.234160  -0.003578
    19  C    0.055554   0.001965
    20  C   -0.005058   0.003742
    23  C    0.334613  -0.010217
    26  C    0.429242   0.002077
    27  N    0.023797   0.081487
    32  O   -0.482809   0.000803
    33  O    0.047470   0.000052
    35  Cu   0.065670   0.742105
    36  Cl  -0.490261   0.084573
 APT charges:
               1
     1  C    0.077886
     2  C    0.366165
     3  C    0.046186
     4  H   -0.017555
     5  H   -0.021071
     6  C    0.177000
     7  H   -0.001511
     8  H   -0.018009
     9  N   -0.714738
    10  H    0.009982
    11  H   -0.005486
    12  H    0.203034
    13  C    1.658271
    14  H    0.056571
    15  O   -1.229817
    16  O   -0.998853
    17  H    0.461244
    18  C    0.369355
    19  C    0.077502
    20  C    0.050842
    21  H   -0.023282
    22  H   -0.020194
    23  C    0.170123
    24  H   -0.018822
    25  H   -0.006626
    26  C    1.625922
    27  N   -0.732427
    28  H    0.009100
    29  H   -0.002238
    30  H    0.050481
    31  H    0.211300
    32  O   -1.187021
    33  O   -0.990662
    34  H    0.448964
    35  Cu   1.807980
    36  Cl  -0.889599
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.039261
     2  C    0.370661
     3  C    0.026667
     6  C    0.233571
     9  N   -0.511703
    13  C    1.658271
    15  O   -1.229817
    16  O   -0.537609
    18  C    0.376217
    19  C    0.034025
    20  C    0.025394
    23  C    0.220604
    26  C    1.625922
    27  N   -0.521127
    32  O   -1.187021
    33  O   -0.541697
    35  Cu   1.807980
    36  Cl  -0.889599
 Electronic spatial extent (au):  <R**2>=           5555.5931
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              2.3196    Y=             -7.6551    Z=              0.7474  Tot=              8.0336
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -37.2456   YY=           -127.7886   ZZ=           -113.5879
   XY=              2.7146   XZ=             -6.3835   YZ=              0.8846
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             55.6284   YY=            -34.9146   ZZ=            -20.7139
   XY=              2.7146   XZ=             -6.3835   YZ=              0.8846
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             25.5355  YYY=            -70.9780  ZZZ=            -10.7768  XYY=             41.1382
  XXY=            -56.7652  XXZ=             23.9706  XZZ=            -24.7540  YZZ=              5.7433
  YYZ=              9.6759  XYZ=              4.5999
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -3603.2230 YYYY=          -1559.4848 ZZZZ=          -1042.6736 XXXY=            -87.7227
 XXXZ=           -161.8004 YYYX=            -32.1494 YYYZ=              7.4987 ZZZX=            -67.7982
 ZZZY=             -3.4596 XXYY=           -822.4009 XXZZ=           -765.2389 YYZZ=           -440.4141
 XXYZ=            -12.5226 YYXZ=            -16.9351 ZZXY=             31.1293
 N-N= 2.162963664346D+03 E-N=-1.118836123142D+04  KE= 2.892814241911D+03
  Exact polarizability: 229.382  -4.833 200.118   5.605   0.281 186.204
 Approx polarizability: 191.553  -5.968 178.218   1.370  -0.488 170.142
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00361       4.05889       1.44831       1.35390
     2  C(13)             -0.00131      -1.47043      -0.52469      -0.49048
     3  C(13)              0.00157       1.76733       0.63063       0.58952
     4  H(1)               0.00013       0.58854       0.21001       0.19632
     5  H(1)              -0.00003      -0.13356      -0.04766      -0.04455
     6  C(13)             -0.00211      -2.37761      -0.84839      -0.79308
     7  H(1)               0.00021       0.93375       0.33318       0.31146
     8  H(1)              -0.00002      -0.09378      -0.03346      -0.03128
     9  N(14)              0.07364      23.79216       8.48963       7.93621
    10  H(1)               0.00004       0.16659       0.05944       0.05557
    11  H(1)               0.00039       1.74811       0.62377       0.58311
    12  H(1)              -0.00153      -6.85314      -2.44537      -2.28596
    13  C(13)             -0.00159      -1.78582      -0.63723      -0.59569
    14  H(1)               0.00032       1.41009       0.50316       0.47036
    15  O(17)              0.04665     -28.27941     -10.09080      -9.43300
    16  O(17)              0.00431      -2.61441      -0.93289      -0.87207
    17  H(1)               0.00024       1.08017       0.38543       0.36031
    18  C(13)             -0.00158      -1.77829      -0.63454      -0.59317
    19  C(13)              0.00288       3.24190       1.15679       1.08138
    20  C(13)              0.00178       2.00612       0.71583       0.66917
    21  H(1)              -0.00005      -0.22708      -0.08103      -0.07575
    22  H(1)               0.00013       0.56643       0.20212       0.18894
    23  C(13)             -0.00242      -2.71923      -0.97029      -0.90704
    24  H(1)              -0.00003      -0.15538      -0.05544      -0.05183
    25  H(1)               0.00017       0.76905       0.27442       0.25653
    26  C(13)             -0.00034      -0.38667      -0.13797      -0.12898
    27  N(14)              0.07323      23.65950       8.44230       7.89196
    28  H(1)               0.00052       2.31846       0.82729       0.77336
    29  H(1)               0.00004       0.18482       0.06595       0.06165
    30  H(1)               0.00043       1.90817       0.68088       0.63650
    31  H(1)              -0.00103      -4.62515      -1.65037      -1.54279
    32  O(17)              0.00429      -2.60032      -0.92786      -0.86737
    33  O(17)              0.00035      -0.21477      -0.07664      -0.07164
    34  H(1)               0.00003       0.11875       0.04237       0.03961
    35  Cu(63)             0.02865      33.98442      12.12648      11.33598
    36  Cl(35)             0.04977      21.82355       7.78719       7.27955
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.006179     -0.003398     -0.002781
     2   Atom        0.004641     -0.002643     -0.001998
     3   Atom        0.005457     -0.002274     -0.003184
     4   Atom        0.001388     -0.001367     -0.000021
     5   Atom        0.002389     -0.001106     -0.001283
     6   Atom        0.005626      0.001145     -0.006771
     7   Atom        0.001581     -0.000558     -0.001022
     8   Atom        0.002950     -0.001406     -0.001545
     9   Atom        0.155668     -0.076781     -0.078887
    10   Atom        0.002096      0.000800     -0.002896
    11   Atom        0.000313     -0.003123      0.002810
    12   Atom        0.013627     -0.012059     -0.001568
    13   Atom        0.003850      0.002611     -0.006461
    14   Atom        0.001343     -0.000495     -0.000848
    15   Atom       -0.058589      0.088150     -0.029561
    16   Atom        0.000148      0.005734     -0.005882
    17   Atom        0.000699      0.000800     -0.001499
    18   Atom        0.006966     -0.004744     -0.002222
    19   Atom        0.006327     -0.003141     -0.003185
    20   Atom        0.004687     -0.002217     -0.002471
    21   Atom        0.001879     -0.000756     -0.001124
    22   Atom        0.002409     -0.001073     -0.001336
    23   Atom        0.006603     -0.005269     -0.001334
    24   Atom        0.001528     -0.000152     -0.001376
    25   Atom        0.001851     -0.001146     -0.000705
    26   Atom       -0.000077     -0.003950      0.004026
    27   Atom        0.091391     -0.011248     -0.080144
    28   Atom        0.005264     -0.002838     -0.002426
    29   Atom        0.001801     -0.003293      0.001492
    30   Atom        0.005847     -0.004365     -0.001482
    31   Atom        0.002621      0.012163     -0.014785
    32   Atom       -0.017003     -0.009399      0.026402
    33   Atom       -0.000091     -0.002045      0.002136
    34   Atom        0.000180     -0.000921      0.000741
    35   Atom        2.919663      0.532639     -3.452303
    36   Atom       -0.199904      0.448291     -0.248388
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000284      0.003361      0.000316
     2   Atom        0.004443      0.005557      0.002743
     3   Atom       -0.002647      0.001184     -0.000188
     4   Atom        0.000151      0.001664      0.000116
     5   Atom        0.000938      0.000591      0.000034
     6   Atom       -0.007514      0.002919      0.000734
     7   Atom       -0.001262      0.000952     -0.000512
     8   Atom       -0.001143     -0.000455      0.000176
     9   Atom       -0.015903      0.002664      0.001433
    10   Atom        0.004282      0.002268      0.002106
    11   Atom        0.001832      0.005380      0.002932
    12   Atom        0.005565     -0.010538     -0.004760
    13   Atom       -0.009541      0.002770      0.004198
    14   Atom       -0.004676      0.005361     -0.004805
    15   Atom       -0.060470     -0.038856      0.084648
    16   Atom       -0.006743      0.001638      0.001278
    17   Atom       -0.002053     -0.000099      0.000332
    18   Atom        0.000619      0.005754      0.000239
    19   Atom        0.002116      0.000389     -0.000025
    20   Atom        0.002626     -0.001906     -0.000676
    21   Atom        0.001326      0.000935      0.000487
    22   Atom       -0.000120      0.000498     -0.000058
    23   Atom        0.003241     -0.006051     -0.001720
    24   Atom        0.002091     -0.001015     -0.000709
    25   Atom        0.000542     -0.001229     -0.000114
    26   Atom        0.002747     -0.005499     -0.004474
    27   Atom        0.107750     -0.002844     -0.003056
    28   Atom       -0.002906      0.004540     -0.001657
    29   Atom        0.001380      0.005043      0.001003
    30   Atom       -0.001789     -0.006046      0.001573
    31   Atom        0.010748      0.001610      0.004926
    32   Atom        0.004166     -0.009256     -0.018447
    33   Atom        0.000992     -0.002478     -0.001509
    34   Atom        0.000710     -0.001639     -0.000829
    35   Atom        0.505663      0.986725      0.965628
    36   Atom       -0.189370      0.002271     -0.010782
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0040    -0.534    -0.191    -0.178 -0.2859 -0.3466  0.8934
     1 C(13)  Bbb    -0.0033    -0.447    -0.160    -0.149 -0.1405  0.9374  0.3187
              Bcc     0.0073     0.981     0.350     0.327  0.9479  0.0344  0.3167
 
              Baa    -0.0052    -0.701    -0.250    -0.234 -0.3294 -0.3602  0.8728
     2 C(13)  Bbb    -0.0047    -0.635    -0.226    -0.212 -0.4998  0.8508  0.1625
              Bcc     0.0100     1.336     0.477     0.446  0.8011  0.3827  0.4602
 
              Baa    -0.0034    -0.459    -0.164    -0.153 -0.2396 -0.4097  0.8802
     3 C(13)  Bbb    -0.0030    -0.403    -0.144    -0.135  0.2063  0.8644  0.4586
              Bcc     0.0064     0.862     0.308     0.288  0.9487 -0.2914  0.1226
 
              Baa    -0.0014    -0.735    -0.262    -0.245 -0.0111  0.9973 -0.0719
     4 H(1)   Bbb    -0.0011    -0.599    -0.214    -0.200 -0.5539  0.0538  0.8309
              Bcc     0.0025     1.334     0.476     0.445  0.8325  0.0490  0.5518
 
              Baa    -0.0015    -0.782    -0.279    -0.261 -0.2639  0.6177  0.7408
     5 H(1)   Bbb    -0.0012    -0.664    -0.237    -0.221 -0.0869  0.7497 -0.6560
              Bcc     0.0027     1.446     0.516     0.482  0.9606  0.2375  0.1442
 
              Baa    -0.0084    -1.121    -0.400    -0.374 -0.3725 -0.3607  0.8551
     6 C(13)  Bbb    -0.0031    -0.413    -0.147    -0.138  0.4592  0.7290  0.5076
              Bcc     0.0114     1.534     0.547     0.512  0.8065 -0.5817  0.1059
 
              Baa    -0.0014    -0.731    -0.261    -0.244 -0.1458  0.3555  0.9232
     7 H(1)   Bbb    -0.0011    -0.601    -0.215    -0.201  0.4797  0.8416 -0.2483
              Bcc     0.0025     1.332     0.475     0.444  0.8652 -0.4067  0.2933
 
              Baa    -0.0017    -0.917    -0.327    -0.306  0.1726  0.8803 -0.4419
     8 H(1)   Bbb    -0.0016    -0.834    -0.297    -0.278  0.1936  0.4096  0.8915
              Bcc     0.0033     1.750     0.625     0.584  0.9658 -0.2394 -0.0997
 
              Baa    -0.0801    -3.089    -1.102    -1.030 -0.0486 -0.5854  0.8093
     9 N(14)  Bbb    -0.0767    -2.958    -1.055    -0.987  0.0486  0.8079  0.5873
              Bcc     0.1568     6.047     2.158     2.017  0.9976 -0.0679  0.0109
 
              Baa    -0.0039    -2.080    -0.742    -0.694 -0.1576 -0.2807  0.9467
    10 H(1)   Bbb    -0.0029    -1.531    -0.546    -0.511 -0.6762  0.7294  0.1037
              Bcc     0.0068     3.611     1.289     1.205  0.7197  0.6238  0.3048
 
              Baa    -0.0045    -2.376    -0.848    -0.793  0.3314  0.7639 -0.5538
    11 H(1)   Bbb    -0.0037    -1.963    -0.701    -0.655  0.7382 -0.5755 -0.3520
              Bcc     0.0081     4.340     1.549     1.448  0.5875  0.2921  0.7546
 
              Baa    -0.0140    -7.473    -2.667    -2.493 -0.0779  0.9514  0.2981
    12 H(1)   Bbb    -0.0066    -3.507    -1.251    -1.170  0.4983 -0.2218  0.8381
              Bcc     0.0206    10.980     3.918     3.663  0.8635  0.2139 -0.4568
 
              Baa    -0.0114    -1.525    -0.544    -0.509 -0.4612 -0.5287  0.7126
    13 C(13)  Bbb    -0.0015    -0.196    -0.070    -0.066  0.5179  0.4916  0.7000
              Bcc     0.0128     1.722     0.614     0.574  0.7205 -0.6919 -0.0471
 
              Baa    -0.0057    -3.030    -1.081    -1.011 -0.2998  0.4890  0.8192
    14 H(1)   Bbb    -0.0043    -2.292    -0.818    -0.764  0.7115  0.6866 -0.1494
              Bcc     0.0100     5.321     1.899     1.775  0.6355 -0.5380  0.5538
 
              Baa    -0.0856     6.194     2.210     2.066  0.8438  0.0327  0.5357
    15 O(17)  Bbb    -0.0707     5.113     1.825     1.706 -0.4335 -0.5468  0.7163
              Bcc     0.1563   -11.307    -4.035    -3.772 -0.3163  0.8366  0.4472
 
              Baa    -0.0073     0.530     0.189     0.177 -0.4717 -0.3237  0.8202
    16 O(17)  Bbb    -0.0029     0.211     0.075     0.070  0.6857  0.4502  0.5720
              Bcc     0.0102    -0.741    -0.264    -0.247 -0.5544  0.8322  0.0096
 
              Baa    -0.0016    -0.857    -0.306    -0.286 -0.2926 -0.3713  0.8812
    17 H(1)   Bbb    -0.0012    -0.650    -0.232    -0.217  0.6571  0.5914  0.4673
              Bcc     0.0028     1.507     0.538     0.503 -0.6947  0.7158  0.0710
 
              Baa    -0.0050    -0.671    -0.240    -0.224 -0.4316  0.2254  0.8735
    18 C(13)  Bbb    -0.0048    -0.639    -0.228    -0.213  0.0578  0.9732 -0.2226
              Bcc     0.0098     1.310     0.468     0.437  0.9002  0.0456  0.4330
 
              Baa    -0.0036    -0.486    -0.173    -0.162 -0.2109  0.9466  0.2441
    19 C(13)  Bbb    -0.0032    -0.426    -0.152    -0.142  0.0152 -0.2465  0.9690
              Bcc     0.0068     0.911     0.325     0.304  0.9774  0.2081  0.0376
 
              Baa    -0.0031    -0.417    -0.149    -0.139 -0.2725  0.9440  0.1859
    20 C(13)  Bbb    -0.0029    -0.395    -0.141    -0.132  0.2759 -0.1084  0.9551
              Bcc     0.0061     0.812     0.290     0.271  0.9217  0.3116 -0.2309
 
              Baa    -0.0015    -0.779    -0.278    -0.260 -0.0183 -0.5447  0.8385
    21 H(1)   Bbb    -0.0013    -0.671    -0.240    -0.224 -0.4590  0.7496  0.4769
              Bcc     0.0027     1.450     0.518     0.484  0.8883  0.3761  0.2637
 
              Baa    -0.0014    -0.750    -0.268    -0.250 -0.1244  0.1269  0.9841
    22 H(1)   Bbb    -0.0011    -0.572    -0.204    -0.191  0.0514  0.9913 -0.1213
              Bcc     0.0025     1.323     0.472     0.441  0.9909 -0.0355  0.1298
 
              Baa    -0.0061    -0.820    -0.293    -0.274 -0.2050  0.9745  0.0911
    23 C(13)  Bbb    -0.0046    -0.617    -0.220    -0.206  0.4714  0.0167  0.8818
              Bcc     0.0107     1.438     0.513     0.480  0.8578  0.2237 -0.4628
 
              Baa    -0.0017    -0.911    -0.325    -0.304  0.1401  0.2485  0.9585
    24 H(1)   Bbb    -0.0016    -0.834    -0.298    -0.278 -0.5834  0.8028 -0.1228
              Bcc     0.0033     1.745     0.623     0.582  0.8000  0.5420 -0.2574
 
              Baa    -0.0013    -0.700    -0.250    -0.233 -0.3472  0.7507 -0.5621
    25 H(1)   Bbb    -0.0011    -0.596    -0.213    -0.199  0.1896  0.6432  0.7419
              Bcc     0.0024     1.296     0.462     0.432  0.9184  0.1510 -0.3656
 
              Baa    -0.0060    -0.802    -0.286    -0.268 -0.0925  0.9269  0.3636
    26 C(13)  Bbb    -0.0039    -0.518    -0.185    -0.173  0.8450 -0.1201  0.5211
              Bcc     0.0098     1.320     0.471     0.440 -0.5267 -0.3555  0.7721
 
              Baa    -0.0809    -3.120    -1.113    -1.041 -0.2799  0.4697  0.8373
    27 N(14)  Bbb    -0.0786    -3.031    -1.081    -1.011 -0.4549  0.7031 -0.5465
              Bcc     0.1595     6.151     2.195     2.052  0.8454  0.5338 -0.0168
 
              Baa    -0.0046    -2.466    -0.880    -0.823 -0.3200  0.3100  0.8953
    28 H(1)   Bbb    -0.0037    -1.995    -0.712    -0.665  0.3822  0.9069 -0.1774
              Bcc     0.0084     4.461     1.592     1.488  0.8669 -0.2854  0.4087
 
              Baa    -0.0037    -1.994    -0.711    -0.665 -0.4938  0.8082  0.3211
    29 H(1)   Bbb    -0.0032    -1.725    -0.615    -0.575 -0.5008 -0.5661  0.6548
              Bcc     0.0070     3.719     1.327     1.240  0.7109  0.1625  0.6843
 
              Baa    -0.0053    -2.833    -1.011    -0.945  0.2798 -0.6482  0.7082
    30 H(1)   Bbb    -0.0043    -2.310    -0.824    -0.771  0.4333  0.7435  0.5094
              Bcc     0.0096     5.143     1.835     1.716  0.8567 -0.1643 -0.4889
 
              Baa    -0.0157    -8.357    -2.982    -2.788  0.0203 -0.1819  0.9831
    31 H(1)   Bbb    -0.0042    -2.248    -0.802    -0.750  0.8460 -0.5209 -0.1139
              Bcc     0.0199    10.605     3.784     3.537  0.5328  0.8340  0.1433
 
              Baa    -0.0190     1.373     0.490     0.458  0.9743 -0.1895  0.1217
    32 O(17)  Bbb    -0.0172     1.243     0.443     0.415  0.1247  0.9039  0.4091
              Bcc     0.0361    -2.615    -0.933    -0.872 -0.1875 -0.3835  0.9043
 
              Baa    -0.0026     0.185     0.066     0.062 -0.1623  0.9612  0.2230
    33 O(17)  Bbb    -0.0017     0.123     0.044     0.041  0.8369  0.0144  0.5472
              Bcc     0.0043    -0.308    -0.110    -0.103 -0.5227 -0.2755  0.8068
 
              Baa    -0.0013    -0.679    -0.242    -0.227 -0.2788  0.9465  0.1627
    34 H(1)   Bbb    -0.0012    -0.641    -0.229    -0.214  0.7382  0.1028  0.6668
              Bcc     0.0025     1.320     0.471     0.440 -0.6143 -0.3060  0.7273
 
              Baa    -3.7832  -535.635  -191.128  -178.669 -0.1277 -0.2023  0.9710
    35 Cu(63) Bbb     0.5535    78.370    27.964    26.142 -0.2704  0.9490  0.1621
              Bcc     3.2297   457.265   163.163   152.527  0.9542  0.2419  0.1759
 
              Baa    -0.2513   -13.153    -4.693    -4.387  0.9406  0.2580  0.2205
    36 Cl(35) Bbb    -0.2484   -13.001    -4.639    -4.337 -0.2166 -0.0438  0.9753
              Bcc     0.4997    26.154     9.333     8.724 -0.2613  0.9651 -0.0147
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Feb 24 21:32:09 2022, MaxMem=  1073741824 cpu:         3.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        = 9.12593557D-01-3.01174186D+00 2.94050456D-01
 Polarizability= 2.29382463D+02-4.83281009D+00 2.00118005D+02
                 5.60481270D+00 2.81289459D-01 1.86204293D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---   -9.5137    0.0071    0.0072    0.0084    4.3089   11.9583
 Low frequencies ---   28.0332   41.9685   48.5818
 Diagonal vibrational polarizability:
      186.0599406     241.2436372     659.2519912
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     26.9563                40.9547                48.4036
 Red. masses --      6.1994                 6.9124                 5.4000
 Frc consts  --      0.0027                 0.0068                 0.0075
 IR Inten    --     10.9516                11.2437                 1.9825
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.08   0.08  -0.21    -0.04   0.00   0.07     0.07   0.12  -0.16
     2   6     0.09   0.11  -0.21    -0.02   0.03   0.00     0.02   0.01   0.01
     3   6     0.02   0.02  -0.06    -0.05  -0.01   0.10     0.08   0.10  -0.12
     4   1     0.13   0.18  -0.21    -0.09   0.01   0.08     0.22   0.17  -0.20
     5   1     0.07   0.01  -0.30     0.00  -0.03   0.09    -0.04   0.16  -0.28
     6   6     0.01   0.04   0.02    -0.05   0.01   0.06     0.08   0.02  -0.01
     7   1     0.03   0.07   0.00    -0.08  -0.01   0.13     0.16   0.13  -0.13
     8   1    -0.02  -0.10  -0.08    -0.03  -0.05   0.11     0.02   0.10  -0.15
     9   7     0.03   0.02  -0.09    -0.01   0.02   0.01    -0.01  -0.01   0.04
    10   1     0.11   0.08  -0.31     0.02   0.02  -0.04    -0.10   0.03   0.05
    11   1     0.13   0.23  -0.17    -0.05   0.09  -0.01     0.11  -0.07   0.06
    12   1     0.00  -0.08  -0.13     0.01  -0.02   0.01    -0.07   0.03   0.03
    13   6    -0.04  -0.04   0.13    -0.04  -0.01   0.08     0.07   0.00   0.01
    14   1     0.04   0.13   0.07    -0.08   0.05   0.06     0.16  -0.02   0.01
    15   8    -0.03  -0.03   0.09    -0.01   0.01   0.01     0.02  -0.06   0.09
    16   8    -0.10  -0.11   0.26    -0.07  -0.05   0.16     0.12   0.05  -0.06
    17   1    -0.11  -0.12   0.28    -0.09  -0.06   0.21     0.15   0.10  -0.12
    18   6     0.02   0.05  -0.04    -0.06   0.13   0.08     0.03   0.07   0.00
    19   6     0.02   0.02  -0.07    -0.05   0.13   0.12    -0.04   0.20  -0.01
    20   6     0.00  -0.02  -0.08     0.04  -0.06   0.05    -0.08   0.10  -0.03
    21   1     0.03   0.04  -0.10    -0.14   0.21   0.04    -0.14   0.26  -0.05
    22   1     0.02   0.02  -0.06    -0.01   0.18   0.27     0.06   0.29   0.03
    23   6     0.00  -0.02  -0.04     0.04  -0.07   0.04    -0.05   0.01   0.01
    24   1     0.01  -0.03  -0.12     0.08  -0.07  -0.10    -0.13   0.09  -0.10
    25   1    -0.01  -0.05  -0.08     0.07  -0.17   0.14    -0.07   0.09  -0.02
    26   6    -0.02  -0.06  -0.04     0.09  -0.15  -0.04    -0.10  -0.05   0.02
    27   7     0.01   0.02  -0.04    -0.02   0.05   0.00    -0.02   0.00   0.03
    28   1     0.02   0.05   0.00    -0.04   0.13   0.14     0.12   0.07  -0.02
    29   1     0.04   0.08  -0.04    -0.12   0.18   0.05     0.01   0.03   0.02
    30   1    -0.01  -0.03  -0.01     0.03  -0.08   0.14     0.00   0.02   0.03
    31   1     0.02   0.03  -0.06    -0.02   0.07  -0.09    -0.06  -0.01   0.02
    32   8    -0.02  -0.04  -0.01     0.08  -0.09  -0.07    -0.09  -0.05   0.06
    33   8    -0.05  -0.10  -0.07     0.13  -0.30  -0.07    -0.14  -0.12  -0.02
    34   1    -0.05  -0.10  -0.09     0.13  -0.31  -0.04    -0.14  -0.11  -0.06
    35  29     0.01   0.02  -0.02    -0.01   0.05  -0.02    -0.01  -0.06   0.09
    36  17    -0.02   0.00   0.20     0.04   0.07  -0.21     0.04  -0.04  -0.11
                      4                      5                      6
                      A                      A                      A
 Frequencies --     53.6216                88.0049                91.2468
 Red. masses --      5.0565                 1.9338                 2.9961
 Frc consts  --      0.0086                 0.0088                 0.0147
 IR Inten    --      7.9357                 5.5646                14.1186
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.09   0.06   0.10    -0.04  -0.07   0.15     0.03  -0.05   0.01
     2   6    -0.09   0.05  -0.04     0.02   0.06  -0.10     0.04  -0.02   0.01
     3   6    -0.01   0.06   0.09     0.02   0.06  -0.10     0.00  -0.04  -0.01
     4   1    -0.20   0.06   0.14    -0.34  -0.30   0.22     0.01  -0.08   0.01
     5   1    -0.05   0.07   0.19     0.16  -0.04   0.48     0.05  -0.06   0.03
     6   6     0.01   0.02   0.01     0.03   0.02  -0.04     0.00  -0.01   0.00
     7   1    -0.02   0.08   0.11     0.13  -0.02  -0.28     0.00  -0.05  -0.03
     8   1     0.04   0.09   0.12    -0.05   0.28  -0.14     0.00  -0.03  -0.01
     9   7    -0.01   0.00  -0.05     0.01   0.01  -0.05     0.02   0.00   0.01
    10   1    -0.07   0.03  -0.09     0.16   0.02  -0.25     0.07  -0.02   0.01
    11   1    -0.16   0.09  -0.07    -0.08   0.27  -0.14     0.04  -0.01   0.01
    12   1     0.02  -0.01  -0.04    -0.01  -0.02  -0.07     0.02  -0.01   0.01
    13   6     0.07  -0.01   0.00     0.00  -0.01   0.00    -0.01   0.00   0.00
    14   1    -0.04   0.04   0.00     0.07   0.03  -0.02     0.00  -0.01   0.00
    15   8     0.07  -0.06  -0.03    -0.03  -0.03   0.05    -0.01   0.01   0.00
    16   8     0.12   0.01   0.03    -0.01  -0.01  -0.01    -0.03  -0.01  -0.01
    17   1     0.12   0.05   0.05     0.01   0.00  -0.04    -0.03  -0.02  -0.02
    18   6    -0.03   0.03   0.00     0.01   0.00   0.01     0.05  -0.07  -0.05
    19   6    -0.07   0.23   0.10     0.01  -0.01  -0.01    -0.02   0.17   0.03
    20   6    -0.02   0.18   0.07    -0.01   0.01   0.00     0.05  -0.09  -0.06
    21   1    -0.26   0.29   0.12     0.04  -0.03  -0.01    -0.33   0.34  -0.05
    22   1     0.05   0.36   0.17     0.00  -0.03  -0.03     0.17   0.38   0.25
    23   6     0.04   0.05   0.00    -0.01   0.00   0.01     0.01  -0.03  -0.02
    24   1    -0.11   0.17   0.05    -0.02   0.01   0.02     0.15  -0.11  -0.27
    25   1     0.05   0.23   0.12    -0.02   0.02  -0.01     0.04  -0.29   0.03
    26   6     0.04   0.00  -0.03    -0.02   0.00   0.02     0.02   0.06   0.01
    27   7    -0.02  -0.03  -0.03     0.00   0.00   0.02     0.03  -0.04  -0.01
    28   1     0.10   0.03  -0.07     0.00   0.00   0.02     0.17  -0.08  -0.22
    29   1    -0.12  -0.07   0.01     0.03   0.01   0.01     0.00  -0.25   0.00
    30   1     0.15   0.07  -0.02    -0.01   0.00   0.01    -0.05  -0.03  -0.06
    31   1    -0.09  -0.05  -0.01     0.00   0.00   0.02     0.04  -0.04   0.01
    32   8     0.04  -0.09  -0.06    -0.02   0.03   0.05     0.03   0.21   0.06
    33   8     0.05   0.04  -0.01    -0.04  -0.05   0.00     0.03  -0.03  -0.02
    34   1     0.05   0.11   0.02    -0.04  -0.07  -0.03     0.02  -0.16  -0.06
    35  29     0.01  -0.07  -0.09     0.00   0.00   0.01     0.01   0.00   0.02
    36  17    -0.05  -0.09   0.10     0.03   0.00  -0.01    -0.11  -0.02   0.00
                      7                      8                      9
                      A                      A                      A
 Frequencies --     99.0540               101.1591               111.5409
 Red. masses --      5.6969                 3.7739                 3.7218
 Frc consts  --      0.0329                 0.0228                 0.0273
 IR Inten    --     11.6920                14.5400                 5.7059
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06   0.05  -0.04     0.04  -0.03  -0.02    -0.01   0.02   0.00
     2   6    -0.06   0.03  -0.11     0.06   0.02  -0.04    -0.06  -0.08   0.13
     3   6    -0.06  -0.05   0.17    -0.02  -0.09   0.11     0.05   0.08  -0.12
     4   1    -0.04   0.22  -0.03     0.07   0.06  -0.02     0.05  -0.06  -0.02
     5   1    -0.08  -0.02  -0.15     0.05  -0.10  -0.10    -0.09   0.12   0.02
     6   6    -0.05  -0.02   0.04    -0.02   0.00   0.02     0.04  -0.01  -0.03
     7   1    -0.17   0.02   0.34    -0.13  -0.07   0.22     0.15   0.05  -0.23
     8   1     0.05  -0.22   0.22     0.05  -0.22   0.15    -0.03   0.21  -0.16
     9   7    -0.02  -0.04  -0.08     0.04   0.02  -0.03    -0.03  -0.02   0.06
    10   1    -0.06   0.01  -0.18     0.10   0.01  -0.07    -0.16  -0.04   0.26
    11   1    -0.09   0.09  -0.12     0.05   0.05  -0.04    -0.02  -0.24   0.14
    12   1     0.00  -0.10  -0.09     0.07  -0.03  -0.03    -0.03   0.06   0.09
    13   6     0.02  -0.04   0.01    -0.01   0.02  -0.01     0.02  -0.03   0.01
    14   1    -0.15   0.02   0.01    -0.10   0.03   0.00     0.13  -0.05   0.00
    15   8    -0.04  -0.14   0.09    -0.01   0.04   0.00     0.03  -0.03  -0.01
    16   8     0.15   0.07  -0.13    -0.01   0.05  -0.06    -0.02  -0.08   0.10
    17   1     0.19   0.16  -0.19    -0.01   0.03  -0.07    -0.03  -0.08   0.11
    18   6    -0.08   0.04   0.02     0.05  -0.04   0.02    -0.06   0.03  -0.01
    19   6    -0.05  -0.04   0.02     0.06  -0.06  -0.01    -0.02  -0.07   0.00
    20   6     0.00  -0.09   0.00    -0.03   0.19   0.08    -0.03   0.12   0.05
    21   1    -0.02  -0.04  -0.01     0.20  -0.18   0.10     0.14  -0.18   0.08
    22   1    -0.08  -0.07   0.06    -0.01  -0.15  -0.20    -0.12  -0.19  -0.13
    23   6    -0.04  -0.01  -0.01     0.04   0.06   0.03     0.02   0.06  -0.03
    24   1     0.07  -0.09  -0.05    -0.18   0.20   0.28    -0.12   0.13   0.20
    25   1    -0.02  -0.16   0.03     0.01   0.42  -0.01     0.02   0.28   0.02
    26   6     0.00   0.06   0.00    -0.01  -0.01   0.04     0.05   0.06  -0.06
    27   7    -0.05   0.03  -0.01     0.04  -0.02   0.04    -0.03   0.01  -0.06
    28   1    -0.12   0.04   0.07     0.04  -0.04   0.03    -0.11   0.03   0.07
    29   1    -0.08   0.09   0.00     0.07  -0.02   0.02    -0.08   0.11  -0.04
    30   1    -0.10  -0.02  -0.01     0.16   0.08   0.01     0.08   0.07  -0.05
    31   1    -0.05   0.03  -0.04     0.02  -0.03   0.08    -0.06   0.01  -0.06
    32   8     0.00   0.25   0.04     0.00   0.05   0.13     0.05   0.21  -0.05
    33   8     0.02  -0.10  -0.05    -0.09  -0.18  -0.05     0.08  -0.10  -0.11
    34   1     0.01  -0.24  -0.09    -0.10  -0.20  -0.13     0.08  -0.19  -0.13
    35  29    -0.02  -0.02  -0.02     0.03   0.02  -0.04    -0.01  -0.03   0.01
    36  17     0.17   0.03   0.07    -0.10  -0.03  -0.03    -0.01  -0.01   0.02
                     10                     11                     12
                      A                      A                      A
 Frequencies --    121.8593               144.0523               149.4113
 Red. masses --      5.5113                 6.3370                 4.2636
 Frc consts  --      0.0482                 0.0775                 0.0561
 IR Inten    --      6.7215                20.7057                35.9910
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.07  -0.02     0.12  -0.04   0.03    -0.04   0.04   0.00
     2   6    -0.09  -0.02   0.09     0.12  -0.01   0.12    -0.09  -0.08   0.10
     3   6    -0.01   0.07  -0.04     0.07   0.00  -0.04     0.02   0.04  -0.04
     4   1     0.04   0.08  -0.04     0.17  -0.09   0.01     0.04   0.04  -0.02
     5   1    -0.13   0.13  -0.07     0.11  -0.02   0.02    -0.13   0.11  -0.04
     6   6    -0.01   0.04  -0.05     0.06   0.04   0.06     0.03   0.00  -0.04
     7   1     0.01   0.08  -0.05     0.10  -0.04  -0.11     0.05   0.05  -0.06
     8   1    -0.01   0.10  -0.04     0.00   0.04  -0.07     0.02   0.09  -0.04
     9   7    -0.03   0.04   0.00     0.07   0.05   0.10     0.00  -0.01  -0.02
    10   1    -0.18   0.02   0.21     0.12   0.01   0.19    -0.20  -0.03   0.27
    11   1    -0.08  -0.18   0.08     0.16  -0.07   0.14    -0.09  -0.29   0.09
    12   1     0.00   0.10   0.03     0.10   0.06   0.11     0.07   0.06   0.03
    13   6    -0.02   0.05  -0.04    -0.05   0.05   0.12    -0.02  -0.03   0.02
    14   1     0.00   0.01  -0.05     0.11   0.05   0.09     0.05   0.00  -0.03
    15   8     0.02   0.12  -0.13    -0.16   0.01   0.34    -0.07  -0.08   0.12
    16   8    -0.12  -0.03   0.07    -0.06   0.13  -0.09    -0.02  -0.02  -0.02
    17   1    -0.16  -0.10   0.12     0.02   0.14  -0.25     0.02   0.00  -0.10
    18   6     0.05  -0.20  -0.03    -0.12  -0.15  -0.06     0.04   0.20   0.09
    19   6    -0.01   0.03   0.06    -0.11  -0.03   0.07     0.08   0.02  -0.03
    20   6     0.00  -0.01   0.04    -0.02   0.00   0.05     0.07  -0.10  -0.05
    21   1    -0.22   0.10   0.08    -0.24  -0.02   0.13     0.20   0.04  -0.13
    22   1     0.13   0.18   0.11    -0.06   0.03   0.12     0.00  -0.06   0.02
    23   6     0.00  -0.02   0.03    -0.01   0.01  -0.05     0.03  -0.03   0.03
    24   1     0.01  -0.01   0.01    -0.01   0.01   0.07     0.14  -0.10  -0.15
    25   1     0.01  -0.02   0.05     0.02   0.02   0.09     0.02  -0.21  -0.04
    26   6    -0.04  -0.02   0.08     0.01  -0.01  -0.07     0.00  -0.01   0.07
    27   7     0.03  -0.09   0.05    -0.06  -0.03  -0.07     0.04   0.07   0.03
    28   1     0.14  -0.21  -0.25    -0.10  -0.15  -0.23    -0.01   0.21   0.31
    29   1     0.03  -0.41   0.05    -0.18  -0.29  -0.02     0.08   0.42   0.02
    30   1     0.02  -0.01  -0.01     0.01   0.01  -0.06    -0.04  -0.05   0.07
    31   1     0.06  -0.10   0.13    -0.01  -0.03  -0.02    -0.01   0.07  -0.06
    32   8    -0.04   0.02   0.16     0.00  -0.07  -0.09     0.00   0.01   0.14
    33   8    -0.13  -0.08   0.02     0.01   0.01  -0.06    -0.06   0.03   0.06
    34   1    -0.13  -0.12  -0.06     0.01   0.05  -0.05    -0.07   0.00   0.00
    35  29     0.01   0.00  -0.09     0.01   0.02  -0.09     0.04   0.00  -0.11
    36  17     0.19   0.02   0.03     0.04  -0.02   0.01    -0.06  -0.03   0.00
                     13                     14                     15
                      A                      A                      A
 Frequencies --    154.3410               179.0501               230.1893
 Red. masses --      5.2307                 8.8190                 4.9284
 Frc consts  --      0.0734                 0.1666                 0.1539
 IR Inten    --      3.1011                 7.9840                13.5898
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.13  -0.04   0.03    -0.05   0.09   0.00    -0.06   0.12   0.06
     2   6     0.15   0.04   0.00    -0.04   0.12  -0.03    -0.10  -0.02  -0.03
     3   6     0.08  -0.03   0.04    -0.07   0.05   0.07     0.10   0.05   0.13
     4   1     0.09  -0.05   0.04    -0.05   0.14   0.00    -0.06   0.23   0.07
     5   1     0.17  -0.08   0.05    -0.04   0.05  -0.04    -0.11   0.15   0.02
     6   6     0.07   0.02   0.03    -0.07   0.08   0.02     0.11  -0.01  -0.12
     7   1     0.04  -0.05   0.04    -0.13   0.07   0.14    -0.02   0.10   0.28
     8   1     0.08  -0.05   0.04    -0.03  -0.02   0.10     0.30  -0.01   0.24
     9   7     0.09   0.03   0.04    -0.03   0.09   0.01     0.09  -0.01  -0.14
    10   1     0.22   0.02  -0.06    -0.01   0.10  -0.09    -0.18   0.01   0.06
    11   1     0.16   0.13   0.01    -0.04   0.18  -0.03    -0.18  -0.15  -0.09
    12   1     0.06   0.01   0.02    -0.06   0.07  -0.01     0.12   0.04  -0.11
    13   6     0.07   0.08  -0.01    -0.15   0.13   0.01     0.03  -0.04  -0.07
    14   1     0.05   0.01   0.02    -0.11   0.10   0.01     0.03   0.01  -0.14
    15   8     0.14   0.17  -0.13    -0.16   0.20   0.06    -0.01   0.01   0.05
    16   8     0.00   0.02   0.06    -0.29   0.10  -0.08    -0.15  -0.13  -0.07
    17   1    -0.05  -0.06   0.14    -0.27  -0.01  -0.14    -0.10  -0.21  -0.20
    18   6    -0.18   0.14   0.09     0.10   0.11   0.00    -0.09  -0.05  -0.01
    19   6    -0.13  -0.03   0.05     0.10   0.04  -0.10    -0.07  -0.04   0.06
    20   6    -0.07  -0.11   0.02     0.02   0.04  -0.07     0.01  -0.04   0.04
    21   1    -0.04  -0.02  -0.01     0.20   0.01  -0.12    -0.12  -0.03   0.08
    22   1    -0.20  -0.11   0.11     0.04  -0.02  -0.15    -0.06  -0.03   0.11
    23   6    -0.09  -0.04   0.01     0.06  -0.05  -0.04    -0.04   0.08   0.00
    24   1     0.01  -0.11  -0.05    -0.06   0.04  -0.05     0.12  -0.04   0.01
    25   1    -0.07  -0.20   0.06     0.03   0.11  -0.10    -0.01  -0.13   0.07
    26   6    -0.08   0.02   0.01     0.08   0.00  -0.02    -0.04   0.03  -0.04
    27   7    -0.11   0.03  -0.01     0.05  -0.06  -0.03    -0.03   0.09   0.00
    28   1    -0.23   0.14   0.28     0.12   0.12   0.19    -0.14  -0.05  -0.13
    29   1    -0.20   0.32   0.01     0.11   0.27  -0.05    -0.09  -0.14   0.02
    30   1    -0.16  -0.05   0.02     0.10  -0.04  -0.05    -0.09   0.07   0.01
    31   1    -0.17   0.04  -0.09    -0.04  -0.07  -0.09     0.01   0.09   0.04
    32   8    -0.08   0.09   0.03     0.09   0.06  -0.02    -0.04  -0.03  -0.06
    33   8    -0.08   0.02   0.01     0.13   0.04   0.00    -0.06  -0.01  -0.06
    34   1    -0.08  -0.05  -0.01     0.13  -0.01   0.02    -0.05   0.05  -0.06
    35  29     0.02  -0.05  -0.05     0.02  -0.15   0.06     0.11   0.02   0.07
    36  17     0.01  -0.09  -0.01     0.08  -0.18  -0.02    -0.03  -0.02  -0.01
                     16                     17                     18
                      A                      A                      A
 Frequencies --    251.1686               268.5678               279.8282
 Red. masses --      4.5400                 5.0954                 3.9498
 Frc consts  --      0.1687                 0.2165                 0.1822
 IR Inten    --      7.5551                56.9464                10.3781
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.00  -0.04     0.01   0.10   0.02    -0.03   0.04  -0.04
     2   6    -0.02   0.03  -0.03    -0.01   0.02  -0.07    -0.03   0.03  -0.04
     3   6    -0.06   0.01  -0.05     0.12   0.05   0.07    -0.01   0.04  -0.04
     4   1    -0.04  -0.03  -0.04    -0.04   0.15   0.04    -0.04   0.03  -0.03
     5   1    -0.01  -0.02  -0.03     0.01   0.11   0.03    -0.02   0.04  -0.02
     6   6    -0.06  -0.03   0.07     0.12  -0.13   0.11    -0.02  -0.10   0.16
     7   1     0.03   0.01  -0.11     0.24   0.12   0.07     0.18   0.07  -0.14
     8   1    -0.16   0.04  -0.10     0.09   0.08   0.05    -0.18   0.11  -0.12
     9   7    -0.07  -0.04   0.07    -0.01  -0.16   0.09    -0.07  -0.12   0.13
    10   1     0.00   0.00  -0.13    -0.05  -0.04  -0.28    -0.04  -0.02  -0.24
    11   1     0.02   0.14   0.00     0.01   0.21  -0.04     0.02   0.22   0.00
    12   1    -0.10  -0.08   0.04    -0.06  -0.23   0.05    -0.09  -0.21   0.09
    13   6    -0.03  -0.01   0.02     0.06  -0.06   0.03    -0.01  -0.03   0.06
    14   1    -0.02  -0.05   0.08     0.16  -0.19   0.11     0.05  -0.14   0.18
    15   8     0.00   0.01  -0.04     0.09   0.11   0.06     0.05   0.07  -0.01
    16   8     0.02   0.03  -0.02    -0.12  -0.10  -0.15    -0.02   0.01  -0.07
    17   1    -0.01   0.02   0.04    -0.13  -0.32  -0.19    -0.07  -0.11   0.00
    18   6    -0.09   0.03  -0.01     0.00   0.03   0.01     0.05  -0.03  -0.02
    19   6    -0.01  -0.04   0.14    -0.01   0.03  -0.02     0.05  -0.03  -0.01
    20   6     0.19  -0.04   0.08    -0.04   0.03  -0.01     0.06  -0.03  -0.02
    21   1    -0.04  -0.04   0.16     0.02   0.02  -0.02     0.03  -0.02  -0.01
    22   1    -0.04  -0.07   0.25    -0.01   0.02  -0.05     0.06  -0.02   0.01
    23   6     0.16   0.04  -0.09     0.04  -0.12  -0.04    -0.06   0.19   0.08
    24   1     0.29  -0.04   0.06    -0.20   0.03   0.03     0.29  -0.02  -0.08
    25   1     0.23  -0.10   0.17     0.03   0.17  -0.01    -0.06  -0.23  -0.03
    26   6     0.06   0.03  -0.06     0.03  -0.06   0.01    -0.03   0.08   0.02
    27   7     0.05   0.03  -0.13     0.01  -0.12  -0.06     0.00   0.17   0.10
    28   1    -0.13   0.03   0.03     0.05   0.03   0.14    -0.01  -0.04  -0.21
    29   1    -0.19   0.08  -0.06    -0.05   0.13  -0.05     0.14  -0.19   0.07
    30   1     0.14   0.04  -0.11     0.11  -0.11  -0.05    -0.15   0.17   0.10
    31   1     0.03   0.03  -0.17    -0.02  -0.11  -0.13     0.01   0.15   0.21
    32   8     0.08  -0.07   0.13     0.04   0.02   0.06    -0.05  -0.01  -0.08
    33   8    -0.20   0.08  -0.15     0.01   0.05   0.03     0.04  -0.09   0.00
    34   1    -0.20   0.07  -0.39     0.01  -0.06  -0.03     0.05   0.08   0.13
    35  29     0.01   0.00   0.04    -0.05  -0.01  -0.03     0.02   0.00  -0.04
    36  17     0.00  -0.02   0.00    -0.03   0.14   0.01    -0.01  -0.06   0.00
                     19                     20                     21
                      A                      A                      A
 Frequencies --    303.9787               313.4080               410.5425
 Red. masses --     15.6231                 7.8805                 5.2274
 Frc consts  --      0.8506                 0.4561                 0.5191
 IR Inten    --     61.0875                50.6988                 6.4848
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05  -0.05   0.02     0.10   0.00   0.08     0.00   0.00   0.00
     2   6     0.07   0.02   0.04     0.08  -0.03   0.01     0.01   0.01   0.00
     3   6    -0.01  -0.03   0.01     0.15  -0.01   0.11     0.00   0.00   0.01
     4   1     0.06  -0.06   0.01     0.07   0.05   0.09     0.00   0.00   0.00
     5   1     0.06  -0.07   0.01     0.10   0.01   0.08     0.01   0.00   0.00
     6   6    -0.01   0.09  -0.06     0.14   0.05  -0.13     0.00   0.01  -0.02
     7   1    -0.13  -0.07   0.05    -0.05  -0.02   0.25    -0.03   0.00   0.03
     8   1     0.06  -0.09   0.05     0.36  -0.10   0.22     0.03  -0.01   0.02
     9   7     0.02   0.10  -0.03     0.07   0.04  -0.06    -0.01   0.01   0.01
    10   1     0.11   0.04   0.12     0.09   0.00   0.10     0.02   0.01  -0.02
    11   1     0.06  -0.03   0.03     0.05  -0.09  -0.01     0.01   0.04   0.01
    12   1     0.01   0.16  -0.01     0.01   0.12  -0.05    -0.03   0.02   0.01
    13   6    -0.02   0.07  -0.01     0.07   0.02  -0.06     0.00   0.01  -0.02
    14   1    -0.04   0.10  -0.07     0.09   0.02  -0.16     0.00  -0.02  -0.03
    15   8    -0.05   0.01   0.00     0.03   0.00   0.05    -0.01  -0.01  -0.02
    16   8    -0.02   0.07   0.06    -0.04  -0.07   0.01     0.00   0.00   0.01
    17   1     0.00   0.12   0.03     0.02  -0.06  -0.12     0.02   0.02   0.00
    18   6     0.03   0.00   0.00     0.07   0.02  -0.03    -0.16   0.00  -0.23
    19   6     0.06  -0.04   0.04     0.11  -0.01   0.01    -0.11  -0.02  -0.12
    20   6     0.13  -0.05   0.02     0.17  -0.01   0.00    -0.01   0.06  -0.10
    21   1     0.04  -0.03   0.04     0.11  -0.02   0.02    -0.10  -0.07  -0.04
    22   1     0.05  -0.05   0.10     0.09  -0.03   0.05    -0.15  -0.06  -0.12
    23   6    -0.01   0.20   0.05     0.06   0.17   0.03     0.03   0.03  -0.01
    24   1     0.41  -0.05  -0.06     0.38  -0.01  -0.06    -0.01   0.06  -0.09
    25   1     0.01  -0.30   0.03     0.08  -0.20   0.00    -0.01   0.05  -0.10
    26   6    -0.03   0.09   0.00     0.04   0.07   0.01     0.07  -0.07   0.10
    27   7     0.01   0.10   0.06     0.03   0.09   0.03    -0.07   0.22  -0.12
    28   1    -0.01  -0.01  -0.10     0.04   0.01  -0.11    -0.25  -0.01  -0.51
    29   1     0.07  -0.09   0.04     0.12  -0.06   0.01    -0.11  -0.25  -0.12
    30   1    -0.09   0.19   0.01     0.01   0.16   0.02     0.04   0.00   0.15
    31   1    -0.10   0.06   0.17     0.01   0.08   0.10    -0.01   0.23  -0.16
    32   8    -0.03  -0.04  -0.06     0.04  -0.05   0.02     0.09  -0.06   0.26
    33   8    -0.04  -0.06  -0.07    -0.04  -0.03  -0.07     0.11  -0.04   0.16
    34   1    -0.03   0.13   0.00    -0.03   0.12  -0.08     0.11  -0.05   0.23
    35  29     0.03  -0.32  -0.02    -0.25   0.00  -0.01     0.01  -0.02   0.01
    36  17    -0.10   0.41   0.01     0.03  -0.09   0.00    -0.01   0.00   0.00
                     22                     23                     24
                      A                      A                      A
 Frequencies --    411.9827               497.3862               513.6464
 Red. masses --      5.0907                 2.5271                 3.1222
 Frc consts  --      0.5091                 0.3684                 0.4853
 IR Inten    --     17.4800                72.4017                48.9162
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.09   0.09   0.05     0.01   0.01   0.01     0.03   0.00   0.01
     2   6     0.14   0.20   0.11     0.00   0.00   0.00     0.04   0.03   0.05
     3   6    -0.03   0.08   0.06     0.02   0.00   0.01    -0.13   0.04  -0.02
     4   1     0.15   0.09   0.03     0.00   0.01   0.01     0.07  -0.03  -0.01
     5   1     0.12   0.02  -0.01     0.01   0.01   0.01     0.04  -0.03  -0.03
     6   6    -0.04   0.03  -0.05     0.01  -0.01   0.00    -0.10   0.07   0.11
     7   1    -0.09   0.07   0.09     0.03   0.01   0.01    -0.01  -0.02  -0.18
     8   1     0.03   0.05   0.09     0.03   0.01   0.01    -0.34   0.11  -0.12
     9   7    -0.06   0.10   0.23     0.00  -0.02   0.01     0.06   0.14  -0.12
    10   1     0.23   0.13  -0.13     0.00  -0.01  -0.02     0.02   0.09   0.28
    11   1     0.24   0.47   0.18     0.01   0.02   0.00     0.00  -0.21   0.01
    12   1    -0.16   0.18   0.21     0.00  -0.02   0.01     0.20   0.07  -0.08
    13   6    -0.02  -0.07  -0.14    -0.02   0.01  -0.01     0.05  -0.11   0.11
    14   1    -0.05  -0.16  -0.11     0.02  -0.03   0.00    -0.18   0.30   0.15
    15   8    -0.08  -0.25  -0.11    -0.02  -0.01  -0.02     0.12  -0.02   0.02
    16   8    -0.07  -0.15  -0.07     0.00   0.02   0.01    -0.02  -0.09  -0.15
    17   1     0.02  -0.09  -0.23     0.00   0.04   0.02    -0.20  -0.51   0.13
    18   6     0.01   0.00   0.02     0.04  -0.02   0.02     0.00   0.00   0.00
    19   6     0.00   0.00   0.01     0.01   0.01  -0.01    -0.01   0.00  -0.01
    20   6     0.00   0.00   0.01    -0.10  -0.03   0.02    -0.02   0.00  -0.01
    21   1     0.00   0.00   0.01     0.02   0.02  -0.04     0.00   0.00  -0.01
    22   1     0.01   0.00   0.01     0.03   0.02  -0.04    -0.01   0.00  -0.02
    23   6     0.00  -0.01   0.00    -0.04  -0.08   0.08    -0.01   0.00   0.01
    24   1    -0.01   0.00   0.01    -0.25  -0.03   0.03    -0.01   0.00  -0.01
    25   1     0.00   0.00   0.01    -0.10   0.09  -0.04    -0.03  -0.01  -0.01
    26   6    -0.01   0.00   0.00     0.09  -0.08  -0.07     0.02   0.00   0.00
    27   7     0.01  -0.01   0.00    -0.03   0.14   0.12    -0.01   0.01   0.02
    28   1     0.01   0.00   0.04     0.00  -0.03  -0.20    -0.01   0.00  -0.03
    29   1     0.00   0.02   0.01     0.13  -0.20   0.11     0.01  -0.02   0.01
    30   1     0.00   0.00  -0.01    -0.10  -0.12   0.29    -0.02   0.00   0.03
    31   1     0.01  -0.01   0.00     0.07   0.16   0.09    -0.02   0.01   0.02
    32   8    -0.02   0.01  -0.02     0.11   0.01   0.00     0.03  -0.01   0.02
    33   8     0.00   0.00   0.01    -0.05   0.12  -0.09     0.00   0.01  -0.02
    34   1     0.00  -0.01   0.01    -0.08  -0.51  -0.52    -0.01  -0.02  -0.06
    35  29     0.02   0.01  -0.02     0.00  -0.01  -0.01    -0.02  -0.01   0.01
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     25                     26                     27
                      A                      A                      A
 Frequencies --    529.5436               532.2818               575.7575
 Red. masses --      2.3973                 3.6090                 1.6917
 Frc consts  --      0.3961                 0.6025                 0.3304
 IR Inten    --    104.4657                62.8156                27.9874
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01   0.01    -0.09  -0.10  -0.07     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.04   0.05   0.01     0.00   0.00   0.00
     3   6     0.02   0.01   0.01    -0.11  -0.08  -0.04     0.00   0.00   0.00
     4   1     0.01   0.02   0.01    -0.05  -0.13  -0.08     0.00   0.00   0.00
     5   1     0.01   0.02   0.01    -0.07  -0.13  -0.08     0.00   0.00   0.00
     6   6     0.00  -0.01   0.01     0.00   0.05  -0.10     0.00   0.01   0.00
     7   1     0.04   0.02   0.00    -0.29  -0.11   0.05    -0.01   0.00   0.00
     8   1     0.01   0.02   0.00     0.02  -0.19   0.02     0.00   0.00   0.00
     9   7     0.02  -0.02   0.00    -0.14   0.07   0.07     0.00   0.00   0.00
    10   1    -0.01  -0.01  -0.01     0.09   0.02  -0.09     0.00   0.00   0.00
    11   1     0.00  -0.01   0.00     0.00   0.22   0.05     0.00   0.00   0.00
    12   1     0.03  -0.03   0.00    -0.25   0.17   0.06    -0.01   0.01   0.00
    13   6    -0.03   0.00   0.00     0.18   0.02  -0.04     0.01   0.00   0.00
    14   1     0.01  -0.01   0.01    -0.02  -0.08  -0.15     0.00   0.01   0.00
    15   8    -0.02  -0.02  -0.03     0.13   0.11   0.17     0.01   0.00   0.00
    16   8     0.00   0.02   0.01     0.00  -0.12   0.03     0.00   0.00   0.00
    17   1    -0.02   0.03   0.05     0.29   0.08  -0.56    -0.01  -0.02   0.01
    18   6    -0.01  -0.02   0.05     0.00  -0.01   0.02     0.03   0.02  -0.03
    19   6    -0.06   0.01  -0.07    -0.01   0.00  -0.02     0.06   0.00   0.06
    20   6    -0.10  -0.03  -0.05    -0.03  -0.01  -0.01    -0.02  -0.03   0.06
    21   1    -0.06   0.03  -0.10    -0.01   0.01  -0.03     0.04   0.03   0.04
    22   1    -0.03   0.04  -0.08     0.00   0.01  -0.02     0.06   0.01   0.08
    23   6    -0.05   0.04   0.03    -0.02   0.01   0.02     0.01  -0.12  -0.01
    24   1    -0.04  -0.03  -0.08    -0.03  -0.01  -0.02    -0.24  -0.03   0.17
    25   1    -0.16  -0.10  -0.08    -0.05  -0.02  -0.02     0.06   0.21   0.01
    26   6     0.10   0.09  -0.01     0.03   0.01  -0.01    -0.02  -0.06  -0.02
    27   7    -0.06  -0.07   0.07    -0.01   0.00   0.03     0.05   0.11  -0.02
    28   1     0.02  -0.02   0.14     0.01  -0.01   0.02    -0.01   0.01  -0.20
    29   1     0.04   0.07   0.03     0.02   0.00   0.02     0.01  -0.13   0.02
    30   1    -0.09   0.05  -0.05    -0.03   0.00   0.02    -0.04  -0.14   0.09
    31   1    -0.11  -0.09   0.12    -0.02   0.00   0.04     0.15   0.15  -0.12
    32   8     0.13  -0.04   0.09     0.03  -0.01   0.01    -0.02   0.07  -0.02
    33   8     0.00  -0.04  -0.12     0.00   0.00  -0.03    -0.03  -0.03  -0.01
    34   1     0.03   0.85   0.10     0.00   0.08  -0.04     0.00   0.76   0.28
    35  29     0.01   0.01   0.00     0.02   0.00  -0.01    -0.01  -0.01   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --    585.0949               695.6938               699.2799
 Red. masses --      1.2696                 3.3229                 3.3765
 Frc consts  --      0.2561                 0.9476                 0.9728
 IR Inten    --     97.6875                14.1017                14.7092
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.03  -0.01     0.01   0.01   0.00    -0.09  -0.08  -0.06
     2   6    -0.02   0.02   0.01     0.01  -0.01   0.00    -0.10   0.07   0.03
     3   6     0.03  -0.03  -0.01    -0.01   0.01   0.01     0.17  -0.11  -0.06
     4   1    -0.03  -0.03  -0.02     0.00   0.01   0.01    -0.11  -0.16  -0.06
     5   1    -0.03  -0.01   0.00     0.01   0.00   0.00    -0.12   0.03   0.04
     6   6     0.03   0.02  -0.07    -0.01   0.00   0.00     0.10   0.08   0.06
     7   1    -0.09  -0.02   0.10     0.00   0.00  -0.01    -0.04  -0.04   0.19
     8   1     0.15  -0.11   0.05    -0.02   0.02   0.00     0.35  -0.32   0.03
     9   7    -0.05   0.01   0.04     0.00  -0.01   0.00    -0.03   0.09   0.01
    10   1     0.03   0.00  -0.06    -0.01  -0.01   0.00     0.05   0.07   0.02
    11   1     0.00   0.10   0.02     0.01  -0.02   0.00    -0.13   0.14   0.02
    12   1    -0.12   0.08   0.03     0.00  -0.01   0.00    -0.03   0.13   0.02
    13   6     0.01   0.01  -0.01     0.00   0.00  -0.01    -0.06  -0.03   0.21
    14   1     0.07  -0.02  -0.06    -0.02  -0.02  -0.01     0.34   0.31   0.23
    15   8    -0.01   0.00   0.04     0.00   0.01   0.01     0.06  -0.10  -0.12
    16   8     0.04   0.03  -0.04     0.00   0.00   0.00    -0.08   0.06  -0.04
    17   1    -0.38  -0.44   0.74     0.00   0.00   0.02     0.06   0.02  -0.38
    18   6     0.00   0.00   0.00     0.08   0.07  -0.07     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.11   0.00   0.08     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.12  -0.13   0.12    -0.01  -0.01   0.00
    21   1     0.00   0.00   0.00     0.09   0.10  -0.04    -0.02   0.01  -0.01
    22   1     0.00   0.00   0.00     0.12   0.02   0.16     0.01   0.01   0.01
    23   6     0.00   0.00   0.00    -0.11   0.00  -0.09    -0.01   0.00  -0.01
    24   1     0.00   0.00   0.00    -0.35  -0.12   0.31    -0.03  -0.01   0.02
    25   1     0.00   0.00   0.00    -0.05   0.20   0.02     0.00   0.02   0.00
    26   6     0.00   0.00   0.00    -0.03   0.22   0.00     0.00   0.02   0.00
    27   7     0.00   0.00   0.00     0.01   0.01  -0.08     0.01   0.00   0.00
    28   1     0.00   0.00   0.01     0.11   0.07  -0.14     0.00   0.00   0.01
    29   1     0.00   0.00   0.00    -0.03  -0.01  -0.07     0.00   0.01   0.00
    30   1     0.00   0.00   0.00    -0.39   0.01  -0.33    -0.03   0.00  -0.03
    31   1     0.00   0.00   0.00     0.00   0.02  -0.12     0.03   0.01  -0.01
    32   8     0.00   0.00   0.00    -0.02  -0.12   0.11     0.00  -0.01   0.01
    33   8     0.00   0.00   0.00     0.10  -0.02  -0.05     0.01   0.00   0.00
    34   1     0.00  -0.01  -0.01     0.09  -0.38   0.03     0.01  -0.03   0.00
    35  29     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     31                     32                     33
                      A                      A                      A
 Frequencies --    724.9915               733.6673               774.3989
 Red. masses --      2.4717                 2.4691                 5.7074
 Frc consts  --      0.7654                 0.7830                 2.0166
 IR Inten    --      3.5309                 7.7650                 4.2219
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.13  -0.02  -0.01    -0.04  -0.01   0.00     0.00   0.00   0.00
     2   6    -0.06   0.12   0.10    -0.02   0.04   0.03     0.00  -0.01  -0.01
     3   6    -0.02  -0.09  -0.04    -0.02  -0.03  -0.01    -0.01   0.00   0.00
     4   1     0.23   0.10  -0.11     0.10   0.05  -0.04     0.01   0.01   0.00
     5   1    -0.32  -0.02  -0.29    -0.12  -0.01  -0.12    -0.01  -0.01  -0.02
     6   6     0.04  -0.08   0.00     0.01  -0.03   0.00     0.00   0.00   0.01
     7   1     0.15  -0.06  -0.13     0.07  -0.03  -0.07     0.01  -0.01  -0.02
     8   1    -0.10   0.06  -0.08    -0.06   0.05  -0.04    -0.03   0.02  -0.01
     9   7     0.20   0.02   0.01     0.08   0.00   0.00     0.01  -0.01   0.00
    10   1     0.15   0.06  -0.14     0.06   0.02  -0.06     0.00  -0.01  -0.01
    11   1    -0.22   0.40   0.03    -0.08   0.15   0.01     0.00   0.00  -0.01
    12   1     0.41   0.01   0.09     0.16  -0.01   0.03     0.01  -0.01   0.00
    13   6     0.00   0.00  -0.05     0.01   0.01  -0.03     0.02   0.02  -0.01
    14   1    -0.01  -0.10  -0.02    -0.02  -0.05  -0.02    -0.01  -0.01  -0.01
    15   8    -0.03   0.02   0.01    -0.01   0.01   0.01     0.01  -0.02   0.00
    16   8     0.03  -0.02   0.01     0.01   0.00   0.01    -0.02   0.01   0.00
    17   1     0.00   0.04   0.08    -0.01   0.00   0.04    -0.02  -0.03   0.00
    18   6     0.00   0.04  -0.05    -0.01  -0.09   0.13    -0.04   0.02  -0.06
    19   6     0.05   0.02   0.01    -0.11  -0.06  -0.02    -0.03  -0.01  -0.06
    20   6     0.01  -0.01   0.04    -0.03   0.01  -0.09    -0.03  -0.06  -0.02
    21   1     0.15  -0.03   0.03    -0.41   0.09  -0.07    -0.18   0.09  -0.13
    22   1    -0.05  -0.08  -0.03     0.14   0.21   0.10     0.05   0.09   0.09
    23   6    -0.02   0.00   0.03     0.04   0.01  -0.08     0.08  -0.06   0.07
    24   1     0.05  -0.01  -0.01    -0.15   0.02   0.06    -0.34  -0.06   0.15
    25   1    -0.02  -0.06   0.02     0.08   0.19  -0.06     0.00   0.25  -0.15
    26   6     0.01  -0.02   0.01    -0.03   0.04  -0.02     0.17   0.24   0.31
    27   7    -0.07  -0.04  -0.01     0.17   0.10   0.02     0.04   0.01  -0.06
    28   1     0.08   0.03  -0.15    -0.21  -0.08   0.37    -0.09   0.02  -0.02
    29   1    -0.02  -0.08  -0.02     0.06   0.20   0.04    -0.04   0.07  -0.08
    30   1     0.01   0.00   0.03    -0.02   0.00  -0.09    -0.16  -0.04  -0.17
    31   1    -0.15  -0.05  -0.02     0.39   0.14   0.03     0.09   0.03  -0.12
    32   8     0.01   0.01  -0.01    -0.03  -0.02   0.03     0.13  -0.01  -0.24
    33   8    -0.01   0.00   0.01     0.04   0.00  -0.02    -0.20  -0.11   0.16
    34   1    -0.01   0.03  -0.02     0.04  -0.09   0.06    -0.22  -0.04  -0.41
    35  29    -0.01   0.00   0.00    -0.02  -0.01   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --    784.2430               830.1401               832.7341
 Red. masses --      6.0319                 1.4018                 1.4181
 Frc consts  --      2.1858                 0.5692                 0.5794
 IR Inten    --      3.9537                 4.2476                 4.6467
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.06  -0.02     0.02  -0.04   0.09     0.00  -0.01   0.02
     2   6    -0.03  -0.07  -0.06     0.01  -0.07   0.00     0.00  -0.02   0.00
     3   6    -0.05  -0.02   0.04     0.02   0.02   0.04     0.00   0.00   0.01
     4   1     0.06   0.08  -0.03     0.43   0.32   0.00     0.09   0.07   0.00
     5   1    -0.08  -0.10  -0.15    -0.29  -0.05  -0.37    -0.06  -0.01  -0.08
     6   6     0.04   0.07   0.11     0.00   0.04  -0.05     0.00   0.01  -0.01
     7   1     0.12  -0.11  -0.22     0.05  -0.15  -0.21     0.01  -0.03  -0.04
     8   1    -0.30   0.15  -0.09    -0.01   0.32   0.03     0.00   0.07   0.01
     9   7     0.03  -0.06   0.01    -0.07  -0.01  -0.03    -0.02   0.00  -0.01
    10   1    -0.02  -0.08  -0.08     0.28  -0.12  -0.18     0.06  -0.03  -0.04
    11   1    -0.05  -0.04  -0.07    -0.13   0.22  -0.05    -0.03   0.04  -0.01
    12   1     0.07  -0.14   0.00    -0.17   0.06  -0.05    -0.04   0.01  -0.01
    13   6     0.27   0.33  -0.11    -0.03  -0.03   0.06     0.00   0.00   0.01
    14   1    -0.16  -0.15  -0.05     0.04   0.10  -0.01     0.01   0.02   0.00
    15   8     0.10  -0.28   0.01     0.01   0.01  -0.01     0.00   0.00   0.00
    16   8    -0.22   0.16   0.05     0.00   0.01  -0.01     0.00   0.00   0.00
    17   1    -0.25  -0.41  -0.10     0.01   0.01  -0.03     0.00   0.00  -0.01
    18   6     0.00   0.01   0.00     0.00   0.00   0.01     0.01  -0.01  -0.07
    19   6     0.00   0.01   0.01    -0.01   0.02   0.01     0.07  -0.07  -0.03
    20   6     0.00   0.00   0.01    -0.01   0.00   0.00     0.04  -0.02   0.02
    21   1     0.06  -0.02   0.02     0.09  -0.04   0.02    -0.43   0.17  -0.10
    22   1    -0.03  -0.03  -0.03    -0.07  -0.05  -0.07     0.35   0.25   0.33
    23   6    -0.01   0.00   0.00     0.00  -0.01  -0.01    -0.02   0.05   0.03
    24   1     0.04   0.00  -0.03     0.01   0.00  -0.06    -0.02   0.01   0.30
    25   1    -0.01  -0.05   0.02     0.01  -0.04   0.04    -0.05   0.18  -0.18
    26   6    -0.01  -0.02  -0.02     0.00   0.01   0.00     0.00  -0.07  -0.02
    27   7    -0.01  -0.01   0.00     0.02   0.00   0.00    -0.08  -0.01  -0.01
    28   1     0.03   0.00  -0.03     0.04   0.00  -0.05    -0.16   0.00   0.22
    29   1    -0.01  -0.02   0.00    -0.03  -0.06   0.03     0.15   0.29  -0.15
    30   1     0.01   0.00   0.01    -0.01  -0.01  -0.02     0.03   0.04   0.11
    31   1    -0.01  -0.01   0.01     0.04   0.01  -0.01    -0.18  -0.04   0.05
    32   8    -0.01   0.00   0.02     0.00   0.00   0.00     0.01   0.02   0.00
    33   8     0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.01   0.01
    34   1     0.01   0.00   0.03     0.00   0.00   0.00    -0.01   0.02   0.00
    35  29     0.00   0.01   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     37                     38                     39
                      A                      A                      A
 Frequencies --    910.1641               910.8643               940.8028
 Red. masses --      2.3954                 2.4131                 2.9184
 Frc consts  --      1.1691                 1.1796                 1.5219
 IR Inten    --      2.4653                 2.3098                 2.2546
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.02  -0.01     0.01  -0.04  -0.01     0.24   0.11   0.13
     2   6    -0.02   0.03  -0.02    -0.05   0.07  -0.05    -0.16   0.12   0.02
     3   6     0.06  -0.05   0.03     0.15  -0.12   0.07    -0.03  -0.16  -0.09
     4   1    -0.04   0.08   0.02    -0.10   0.19   0.04     0.30   0.07   0.11
     5   1     0.03  -0.06  -0.02     0.07  -0.14  -0.05     0.24   0.06   0.06
     6   6     0.00  -0.01   0.04     0.01  -0.03   0.10    -0.01   0.02  -0.04
     7   1     0.22  -0.07  -0.11     0.52  -0.18  -0.27    -0.27  -0.39  -0.20
     8   1    -0.07   0.09  -0.04    -0.18   0.23  -0.09    -0.06  -0.21  -0.10
     9   7    -0.04   0.05  -0.01    -0.09   0.11  -0.01    -0.01  -0.07  -0.02
    10   1    -0.05   0.07   0.10    -0.13   0.16   0.25    -0.50   0.09  -0.11
    11   1     0.01  -0.09  -0.01     0.03  -0.21  -0.03    -0.22   0.06  -0.01
    12   1    -0.07   0.03  -0.03    -0.16   0.07  -0.06     0.00  -0.05  -0.01
    13   6     0.01   0.01  -0.04     0.01   0.02  -0.10     0.01   0.00   0.02
    14   1    -0.06   0.00   0.02    -0.14  -0.01   0.04     0.02   0.01  -0.03
    15   8    -0.02   0.01   0.00    -0.05   0.02   0.01     0.02   0.00   0.01
    16   8     0.01  -0.02   0.00     0.03  -0.05   0.00    -0.01   0.01   0.00
    17   1     0.01   0.02   0.03     0.02   0.05   0.07     0.00  -0.04  -0.03
    18   6    -0.08   0.03   0.05     0.03  -0.01  -0.02     0.00   0.00   0.00
    19   6    -0.01   0.01  -0.05     0.00  -0.01   0.02     0.00   0.00   0.00
    20   6     0.18   0.00  -0.10    -0.08   0.00   0.04     0.00   0.00   0.00
    21   1     0.03   0.06  -0.15    -0.01  -0.03   0.06     0.00   0.00   0.00
    22   1    -0.09  -0.06   0.19     0.04   0.03  -0.08     0.00   0.00   0.00
    23   6     0.06  -0.09  -0.01    -0.02   0.04   0.00     0.00   0.00   0.00
    24   1    -0.22   0.01   0.22     0.09  -0.01  -0.09     0.00   0.00   0.00
    25   1     0.34   0.47  -0.19    -0.14  -0.20   0.08     0.00   0.00   0.00
    26   6    -0.03   0.09   0.00     0.01  -0.04   0.00     0.00   0.00   0.00
    27   7    -0.09  -0.02   0.11     0.04   0.01  -0.05     0.00   0.00   0.00
    28   1     0.03   0.02  -0.21    -0.01  -0.01   0.09     0.00   0.00   0.00
    29   1     0.01  -0.25   0.19     0.00   0.11  -0.08     0.00   0.00   0.00
    30   1    -0.10  -0.10   0.00     0.04   0.04   0.00     0.00   0.00   0.00
    31   1    -0.19  -0.03   0.05     0.07   0.01  -0.02     0.00   0.00   0.00
    32   8    -0.05  -0.02   0.01     0.02   0.01  -0.01     0.00   0.00   0.00
    33   8     0.03   0.00  -0.05    -0.01   0.00   0.02     0.00   0.00   0.00
    34   1     0.03  -0.05   0.06    -0.01   0.02  -0.03     0.00   0.00   0.00
    35  29     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --    945.7182               979.5592               982.7368
 Red. masses --      2.9758                 2.0395                 2.0359
 Frc consts  --      1.5681                 1.1530                 1.1585
 IR Inten    --      1.9806                 1.0791                 2.2388
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.09  -0.04  -0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.08  -0.07   0.04     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.09   0.06  -0.03     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.23  -0.33  -0.08     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.10   0.29   0.11     0.00   0.00   0.00
     6   6     0.00   0.00   0.00    -0.08   0.06   0.14     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.20   0.22     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.06  -0.34  -0.05     0.00   0.00   0.00
     9   7     0.00   0.00   0.00    -0.04   0.02  -0.05     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.25  -0.16  -0.24     0.00   0.00   0.00
    11   1     0.00  -0.01   0.00    -0.28   0.32  -0.04     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.19  -0.05   0.02     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.03   0.04  -0.11     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.14   0.12   0.12     0.00   0.00   0.00
    15   8     0.00   0.00   0.00    -0.04   0.01   0.02     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.02  -0.06   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.01   0.03   0.05     0.00   0.00   0.00
    18   6    -0.15  -0.09   0.14     0.00   0.00   0.00     0.04   0.08   0.07
    19   6     0.26   0.02   0.13     0.00   0.00   0.00    -0.07  -0.05   0.03
    20   6    -0.05   0.04  -0.17     0.00   0.00   0.00    -0.06  -0.08  -0.06
    21   1     0.26   0.08   0.06     0.00   0.00   0.00     0.07   0.12  -0.32
    22   1     0.30   0.05   0.08     0.00   0.00   0.00    -0.19  -0.14   0.32
    23   6    -0.03   0.03   0.01     0.00   0.00   0.00     0.01   0.15  -0.07
    24   1    -0.09   0.04  -0.22     0.00   0.00   0.00    -0.05  -0.04   0.34
    25   1    -0.28   0.01  -0.42    -0.01   0.00   0.00    -0.09   0.16  -0.22
    26   6     0.01  -0.01   0.01     0.00   0.00   0.00     0.02  -0.12  -0.03
    27   7    -0.02   0.01  -0.08     0.00   0.00   0.00     0.06  -0.03  -0.01
    28   1    -0.21  -0.10   0.05     0.00   0.00   0.00     0.28   0.07  -0.30
    29   1    -0.48  -0.17   0.09    -0.01   0.00   0.00    -0.11  -0.32   0.19
    30   1     0.00   0.03   0.00     0.00   0.00   0.00     0.09   0.17  -0.14
    31   1     0.00   0.01  -0.06     0.00   0.00   0.00    -0.19  -0.08   0.04
    32   8     0.02   0.00   0.00     0.00   0.00   0.00     0.04   0.03  -0.01
    33   8     0.00   0.00   0.01     0.00   0.00   0.00    -0.02   0.00   0.06
    34   1    -0.01   0.00  -0.04     0.00   0.00   0.00    -0.03   0.02  -0.04
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --   1040.6023              1042.9926              1051.0505
 Red. masses --      3.0463                 2.8719                 2.8539
 Frc consts  --      1.9436                 1.8407                 1.8575
 IR Inten    --    117.7192                12.2795                 9.1064
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.10  -0.02    -0.03   0.07   0.01    -0.03   0.12   0.03
     2   6     0.00   0.17   0.11     0.00  -0.11  -0.07     0.09  -0.01   0.05
     3   6    -0.01   0.10   0.03     0.00  -0.06  -0.02     0.04  -0.08  -0.05
     4   1     0.26  -0.31  -0.10    -0.17   0.20   0.07    -0.06   0.07   0.04
     5   1     0.11  -0.23  -0.08    -0.08   0.15   0.05    -0.12   0.30   0.13
     6   6     0.03  -0.13  -0.02    -0.02   0.09   0.02    -0.06  -0.11  -0.02
     7   1     0.10   0.25   0.15    -0.08  -0.17  -0.10     0.13   0.02   0.02
     8   1     0.07   0.05   0.08    -0.05  -0.04  -0.05     0.00  -0.17  -0.07
     9   7    -0.10  -0.05  -0.14     0.07   0.03   0.09    -0.07   0.03  -0.07
    10   1     0.05   0.22   0.26    -0.02  -0.14  -0.16     0.28   0.00   0.07
    11   1    -0.07   0.00   0.05     0.04   0.00  -0.04     0.00   0.07   0.01
    12   1     0.00  -0.15  -0.14    -0.01   0.10   0.08    -0.03  -0.01  -0.07
    13   6     0.01  -0.01   0.02     0.00   0.01  -0.01     0.02   0.00   0.02
    14   1     0.01  -0.21  -0.05     0.00   0.15   0.05    -0.18  -0.15  -0.09
    15   8     0.02  -0.01   0.00    -0.02   0.00   0.00     0.04  -0.01   0.02
    16   8    -0.03   0.06   0.02     0.02  -0.04  -0.01    -0.03   0.05   0.02
    17   1    -0.03   0.04   0.01     0.02  -0.04  -0.01    -0.02  -0.01  -0.03
    18   6     0.04  -0.05   0.12     0.03  -0.07   0.18    -0.11   0.01   0.00
    19   6     0.02   0.02  -0.06     0.03   0.03  -0.12     0.03   0.03  -0.13
    20   6     0.00  -0.01   0.06     0.00  -0.03   0.11    -0.04  -0.06   0.10
    21   1     0.04   0.06  -0.14     0.06   0.12  -0.28     0.05   0.17  -0.37
    22   1     0.13   0.12  -0.20     0.20   0.19  -0.32     0.07   0.08  -0.07
    23   6     0.02   0.01  -0.09     0.04   0.01  -0.10     0.09   0.01   0.13
    24   1     0.07  -0.01   0.03     0.10  -0.03   0.08     0.03  -0.05   0.17
    25   1     0.11  -0.04   0.19     0.12  -0.07   0.28    -0.18  -0.09  -0.03
    26   6     0.01  -0.01  -0.01     0.01  -0.01  -0.01    -0.03   0.02   0.01
    27   7    -0.11   0.05  -0.05    -0.13   0.06  -0.08     0.09  -0.03  -0.02
    28   1    -0.02  -0.05   0.00    -0.05  -0.08  -0.01    -0.03   0.00  -0.11
    29   1     0.13  -0.11   0.17     0.14  -0.18   0.25    -0.27  -0.11   0.01
    30   1     0.00   0.02  -0.15     0.05   0.03  -0.17     0.30   0.03   0.20
    31   1    -0.05   0.07  -0.12    -0.08   0.09  -0.18     0.05  -0.04  -0.03
    32   8     0.02   0.00  -0.01     0.01   0.00   0.00    -0.06   0.00   0.01
    33   8    -0.02  -0.01   0.04    -0.02  -0.01   0.04     0.03   0.02  -0.06
    34   1    -0.02   0.00   0.03    -0.02  -0.01   0.05     0.03  -0.03   0.04
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --   1051.3335              1079.4529              1082.5552
 Red. masses --      2.7965                 1.9051                 1.8053
 Frc consts  --      1.8211                 1.3079                 1.2465
 IR Inten    --     34.3292                 4.6675                 3.7804
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.15   0.05     0.00   0.00   0.00    -0.06   0.01   0.09
     2   6     0.11  -0.04   0.05     0.00   0.00   0.00     0.09   0.05  -0.02
     3   6     0.04  -0.11  -0.07     0.00   0.00   0.00    -0.04   0.00  -0.10
     4   1    -0.11   0.14   0.07     0.00   0.00   0.00     0.13   0.19   0.05
     5   1    -0.16   0.39   0.17     0.00   0.00   0.00    -0.20  -0.02  -0.14
     6   6    -0.07  -0.10  -0.02     0.00   0.00   0.00     0.06   0.03   0.12
     7   1     0.11  -0.03   0.00    -0.01   0.00   0.00    -0.40  -0.09   0.05
     8   1    -0.01  -0.21  -0.10     0.00   0.00   0.00     0.21  -0.11   0.03
     9   7    -0.07   0.04  -0.06     0.00   0.00   0.00    -0.04  -0.03  -0.02
    10   1     0.33  -0.03   0.06     0.00   0.00   0.00     0.13   0.15   0.31
    11   1     0.02   0.08   0.01     0.00   0.00   0.00    -0.03  -0.26  -0.12
    12   1    -0.04   0.00  -0.06     0.00   0.00   0.00    -0.11  -0.31  -0.14
    13   6     0.02   0.00   0.01     0.00   0.00   0.00     0.01   0.04  -0.08
    14   1    -0.19  -0.14  -0.08     0.00   0.00   0.00     0.41   0.01   0.26
    15   8     0.04  -0.01   0.02     0.00   0.00   0.00    -0.05   0.01   0.00
    16   8    -0.02   0.04   0.02     0.00   0.00   0.00     0.02  -0.05   0.00
    17   1    -0.01  -0.03  -0.04     0.00   0.00   0.00     0.01   0.02   0.04
    18   6     0.09  -0.01   0.00     0.09   0.07   0.03     0.00   0.00   0.00
    19   6    -0.02  -0.02   0.11    -0.02  -0.12   0.06     0.00   0.00   0.00
    20   6     0.03   0.05  -0.08    -0.09   0.07  -0.05     0.00   0.00   0.00
    21   1    -0.05  -0.14   0.31    -0.26  -0.02   0.05     0.00   0.00   0.00
    22   1    -0.06  -0.06   0.06     0.10   0.02   0.23     0.00   0.00   0.00
    23   6    -0.08  -0.01  -0.11     0.10  -0.08   0.03     0.00   0.00   0.00
    24   1    -0.02   0.04  -0.15     0.17   0.07  -0.15    -0.01   0.00   0.00
    25   1     0.15   0.08   0.03    -0.29  -0.23  -0.11     0.00   0.00   0.00
    26   6     0.03  -0.02   0.00    -0.02   0.08   0.03     0.00   0.00   0.00
    27   7    -0.08   0.02   0.02    -0.06   0.01  -0.02     0.01   0.00   0.00
    28   1     0.02   0.00   0.09    -0.06   0.06  -0.25     0.00   0.00   0.00
    29   1     0.23   0.09  -0.01     0.32  -0.16   0.18    -0.01   0.00  -0.01
    30   1    -0.25  -0.02  -0.17     0.46  -0.03   0.03     0.00   0.00   0.01
    31   1    -0.04   0.03   0.02    -0.16   0.04  -0.32     0.00   0.00   0.01
    32   8     0.05   0.00  -0.01    -0.04  -0.02   0.00     0.00   0.00   0.00
    33   8    -0.02  -0.02   0.05     0.02   0.00  -0.04     0.00   0.00   0.00
    34   1    -0.03   0.02  -0.03     0.02  -0.03   0.04     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1143.3758              1147.3052              1179.3743
 Red. masses --      3.2454                 3.3737                 1.9596
 Frc consts  --      2.4998                 2.6165                 1.6059
 IR Inten    --     68.1642                61.1183                11.4961
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.07  -0.05   0.09     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.10  -0.07  -0.18     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.02   0.08  -0.08     0.00   0.00   0.00
     4   1    -0.01   0.02   0.01     0.24   0.11   0.05    -0.01   0.00   0.00
     5   1     0.01  -0.01   0.00    -0.04  -0.10  -0.15     0.01   0.00   0.00
     6   6     0.00   0.00   0.00    -0.03  -0.21   0.00     0.00   0.00   0.00
     7   1    -0.01  -0.01  -0.01    -0.17   0.18   0.16     0.00   0.00   0.00
     8   1     0.02   0.01   0.01     0.26  -0.10   0.07    -0.01   0.00   0.00
     9   7    -0.01   0.00   0.00     0.03   0.26   0.10     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.06   0.00   0.04     0.00   0.00   0.00
    11   1     0.02   0.00   0.01    -0.19  -0.17  -0.24     0.00   0.01   0.01
    12   1     0.04  -0.01   0.02     0.21   0.02   0.09     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00  -0.03   0.02     0.00   0.00   0.00
    14   1     0.02  -0.01   0.00     0.14  -0.56  -0.03     0.00   0.01   0.00
    15   8     0.00   0.00   0.00     0.04  -0.02   0.01     0.00   0.00   0.00
    16   8     0.00   0.00   0.00    -0.02   0.05   0.02     0.00   0.00   0.00
    17   1     0.00  -0.01   0.00    -0.02  -0.01  -0.02     0.00   0.01   0.00
    18   6    -0.16   0.09  -0.09     0.00   0.00   0.00    -0.02  -0.03  -0.06
    19   6     0.11  -0.05  -0.04     0.00   0.00   0.00     0.02   0.04   0.06
    20   6    -0.06   0.06   0.07     0.00   0.00   0.00    -0.09  -0.11  -0.03
    21   1    -0.10   0.10  -0.14    -0.01  -0.01   0.01     0.09  -0.05   0.16
    22   1     0.24   0.10   0.11     0.02   0.01  -0.02     0.05   0.04  -0.27
    23   6     0.00  -0.04  -0.21     0.00   0.00   0.00     0.20   0.07  -0.06
    24   1     0.27   0.06  -0.08    -0.01   0.00  -0.02    -0.45  -0.15  -0.22
    25   1    -0.08  -0.21   0.20     0.02   0.00   0.02     0.11   0.03   0.12
    26   6     0.01  -0.01  -0.03     0.00   0.00   0.00    -0.01   0.00  -0.02
    27   7     0.04  -0.04   0.25     0.00   0.00   0.00     0.00   0.02   0.06
    28   1    -0.27   0.09  -0.21    -0.02   0.00  -0.01    -0.22  -0.02   0.07
    29   1    -0.05  -0.07   0.01     0.01  -0.01   0.01     0.21   0.13  -0.06
    30   1     0.18   0.04  -0.54    -0.02   0.00   0.01     0.09   0.03   0.11
    31   1     0.22   0.03   0.03    -0.06  -0.01   0.00    -0.52  -0.11   0.25
    32   8     0.04   0.00  -0.01     0.00   0.00   0.00    -0.03   0.01  -0.01
    33   8    -0.02  -0.02   0.05     0.00   0.00   0.00    -0.01   0.00   0.01
    34   1    -0.02   0.01  -0.02     0.00   0.00   0.01     0.00  -0.05   0.13
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1182.6369              1190.2764              1194.2989
 Red. masses --      1.8799                 1.4425                 1.4681
 Frc consts  --      1.5491                 1.2041                 1.2337
 IR Inten    --      8.2733               122.6820                93.9179
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.06   0.00     0.00   0.00   0.00     0.03   0.04  -0.05
     2   6    -0.03  -0.05   0.00     0.00   0.00  -0.01    -0.02  -0.06   0.05
     3   6    -0.13  -0.02   0.04     0.00   0.00   0.00    -0.05  -0.01   0.03
     4   1     0.08  -0.25  -0.04     0.01   0.00   0.00    -0.28   0.18   0.05
     5   1     0.04   0.11   0.08    -0.01   0.00  -0.01     0.24  -0.12   0.05
     6   6     0.21  -0.06   0.03    -0.01   0.00   0.00     0.09  -0.04   0.03
     7   1     0.11   0.12   0.05     0.00   0.01   0.01    -0.19  -0.21  -0.14
     8   1    -0.47  -0.20  -0.13     0.01  -0.01   0.00     0.01   0.15   0.06
     9   7     0.01   0.05  -0.01     0.00   0.01   0.01    -0.09   0.04  -0.06
    10   1     0.22  -0.05   0.01    -0.01   0.00   0.01     0.14  -0.11  -0.13
    11   1    -0.20   0.05  -0.09    -0.01  -0.01  -0.01     0.16   0.20   0.17
    12   1    -0.51   0.29  -0.13    -0.01   0.00   0.00     0.59   0.02   0.19
    13   6    -0.01  -0.01  -0.01     0.01   0.00   0.00     0.00   0.01  -0.01
    14   1     0.11   0.12   0.04    -0.01  -0.02  -0.01     0.32  -0.07   0.11
    15   8    -0.02   0.00  -0.02     0.00   0.00   0.00    -0.02   0.00  -0.01
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.02   0.14   0.07     0.00  -0.03  -0.01     0.00   0.03   0.02
    18   6     0.00   0.00   0.00     0.01  -0.05  -0.04     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.06   0.03     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.03  -0.04  -0.01     0.00   0.00   0.00
    21   1     0.00   0.00  -0.01     0.22   0.05  -0.10     0.01   0.00   0.00
    22   1     0.00   0.00   0.01    -0.22  -0.16   0.18    -0.01  -0.01   0.01
    23   6     0.00   0.00   0.00     0.08   0.02  -0.03     0.00   0.00   0.00
    24   1     0.01   0.00   0.00     0.02  -0.03   0.15     0.00   0.00   0.01
    25   1     0.00   0.00   0.00    -0.17   0.02  -0.21    -0.01   0.00  -0.02
    26   6     0.00   0.00   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.01    -0.12   0.01   0.03     0.00   0.00  -0.01
    28   1     0.00   0.00   0.00     0.21  -0.04   0.22     0.01   0.00   0.01
    29   1     0.00   0.00   0.00     0.06   0.16  -0.12     0.00   0.01  -0.01
    30   1     0.01   0.00  -0.01     0.31   0.05  -0.04     0.01   0.00   0.01
    31   1     0.02   0.00   0.00     0.66   0.16   0.06     0.02   0.01   0.00
    32   8     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00  -0.02   0.04     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1247.7730              1255.2978              1274.0470
 Red. masses --      1.2760                 1.2560                 1.2660
 Frc consts  --      1.1705                 1.1661                 1.2107
 IR Inten    --    131.0343               148.6698                94.0624
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.02   0.00   0.05     0.03  -0.01  -0.07
     2   6     0.00   0.00   0.00     0.02  -0.01   0.00    -0.03   0.02   0.00
     3   6     0.00   0.00   0.00     0.00  -0.01  -0.05     0.01   0.01   0.05
     4   1     0.00   0.00   0.00     0.04   0.10   0.04    -0.12  -0.05  -0.03
     5   1     0.00   0.00   0.00     0.04  -0.19  -0.10    -0.04   0.24   0.13
     6   6     0.00   0.00   0.00     0.00  -0.01   0.02    -0.03   0.04  -0.01
     7   1     0.00   0.00   0.00     0.11   0.18   0.12    -0.19  -0.28  -0.17
     8   1     0.00   0.00   0.00     0.06  -0.06  -0.02     0.01   0.14   0.05
     9   7     0.00   0.00   0.00    -0.01   0.00  -0.01     0.02  -0.01   0.03
    10   1     0.00   0.00   0.00    -0.24  -0.06  -0.15     0.33   0.08   0.20
    11   1     0.00   0.00   0.00     0.20   0.04   0.11    -0.28  -0.05  -0.15
    12   1     0.00   0.00   0.00     0.02   0.15   0.05    -0.03  -0.21  -0.05
    13   6     0.00   0.00   0.00     0.01  -0.02  -0.04    -0.01  -0.03   0.00
    14   1     0.00   0.00   0.00    -0.04   0.23   0.07     0.07  -0.21  -0.05
    15   8     0.00   0.00   0.00     0.07  -0.03   0.03     0.05  -0.02   0.02
    16   8     0.00   0.00   0.00    -0.06  -0.01  -0.03    -0.04  -0.01  -0.03
    17   1     0.00  -0.02  -0.01    -0.12   0.70   0.35    -0.09   0.48   0.25
    18   6    -0.01   0.00   0.01     0.00   0.00   0.00    -0.01   0.00   0.00
    19   6     0.00   0.03   0.00     0.00   0.00   0.00     0.00   0.02   0.00
    20   6     0.02  -0.03   0.01     0.00   0.00   0.00     0.01  -0.01   0.01
    21   1    -0.01  -0.06   0.15     0.01   0.00   0.00     0.01  -0.03   0.07
    22   1    -0.02   0.01  -0.09    -0.01  -0.01   0.00    -0.03  -0.01  -0.02
    23   6     0.00   0.02   0.00     0.00   0.00   0.00    -0.01   0.00   0.01
    24   1    -0.07  -0.04   0.00     0.01   0.00   0.01     0.01  -0.01   0.05
    25   1    -0.09   0.03  -0.13    -0.01   0.00  -0.01    -0.06   0.01  -0.09
    26   6     0.00  -0.04   0.05     0.00   0.00   0.00     0.00   0.00  -0.01
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    28   1    -0.16   0.00  -0.05     0.00   0.00   0.00    -0.08  -0.01  -0.02
    29   1     0.19   0.00   0.06     0.02   0.00   0.00     0.10   0.00   0.03
    30   1     0.02   0.06  -0.24     0.01   0.00  -0.01     0.03   0.02  -0.07
    31   1     0.02   0.02  -0.13     0.01   0.00  -0.01     0.00   0.01  -0.06
    32   8    -0.08   0.00   0.02     0.00   0.00   0.00     0.01   0.00   0.00
    33   8     0.07   0.00   0.01     0.00   0.00   0.00    -0.01   0.00   0.00
    34   1     0.06   0.31  -0.81     0.00   0.00  -0.01    -0.01  -0.04   0.09
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1275.3604              1310.2621              1312.8287
 Red. masses --      1.2621                 1.3557                 1.3169
 Frc consts  --      1.2095                 1.3713                 1.3373
 IR Inten    --     35.5728                33.4025                23.1762
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.02     0.00   0.00   0.00    -0.03   0.00   0.04
     2   6     0.01   0.00   0.00     0.00   0.00   0.00     0.05   0.01  -0.06
     3   6     0.00   0.00  -0.01     0.00   0.00   0.00    -0.01  -0.02   0.05
     4   1     0.03   0.01   0.01     0.00   0.01   0.00     0.31  -0.39  -0.10
     5   1     0.01  -0.05  -0.03     0.00   0.00   0.00    -0.31   0.32   0.04
     6   6     0.01  -0.01   0.00     0.00   0.00   0.00     0.06   0.06  -0.03
     7   1     0.05   0.07   0.04     0.00   0.00   0.00     0.10  -0.04  -0.04
     8   1    -0.01  -0.04  -0.01     0.00  -0.01   0.00    -0.25  -0.09  -0.07
     9   7    -0.01   0.00  -0.01     0.00   0.00   0.00    -0.06   0.02   0.01
    10   1    -0.08  -0.02  -0.05     0.01   0.00   0.00    -0.28   0.01  -0.06
    11   1     0.07   0.01   0.03     0.00   0.00   0.00     0.21  -0.12   0.01
    12   1     0.01   0.05   0.01     0.00   0.00   0.00     0.40  -0.17   0.12
    13   6     0.00   0.01   0.00     0.00   0.00   0.00    -0.02   0.00   0.03
    14   1    -0.02   0.05   0.01     0.00   0.00   0.00     0.06  -0.21  -0.12
    15   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    16   8     0.01   0.00   0.01     0.00   0.00   0.00     0.00  -0.02  -0.01
    17   1     0.02  -0.13  -0.07     0.00   0.01   0.01    -0.01   0.10   0.05
    18   6    -0.03  -0.01   0.01     0.01   0.09   0.01     0.00   0.00   0.00
    19   6    -0.01   0.09  -0.02    -0.01  -0.06   0.00     0.00   0.00   0.00
    20   6     0.04  -0.04   0.02     0.02  -0.05  -0.02     0.00   0.00   0.00
    21   1     0.00  -0.12   0.30    -0.28  -0.14   0.29     0.00   0.00   0.00
    22   1    -0.12  -0.03  -0.09     0.26   0.20  -0.36     0.00   0.00   0.00
    23   6    -0.04   0.01   0.03     0.03   0.07   0.06     0.00   0.00   0.00
    24   1     0.02  -0.03   0.18    -0.26  -0.07  -0.14     0.00   0.00   0.00
    25   1    -0.25   0.03  -0.34     0.11   0.08   0.02     0.00   0.00   0.00
    26   6     0.00  -0.01  -0.03     0.00  -0.04   0.01     0.00   0.00   0.00
    27   7     0.04  -0.02   0.00    -0.05  -0.04   0.01     0.00   0.00   0.00
    28   1    -0.34  -0.02  -0.09     0.18   0.09  -0.13     0.00   0.00   0.00
    29   1     0.39   0.01   0.11    -0.23  -0.11   0.03     0.00   0.00   0.00
    30   1     0.08   0.07  -0.26    -0.06   0.11  -0.20     0.00   0.00   0.00
    31   1    -0.03   0.01  -0.24     0.46   0.08  -0.13     0.00   0.00   0.00
    32   8     0.04   0.00  -0.01     0.00   0.01   0.00     0.00   0.00   0.00
    33   8    -0.03   0.01  -0.01     0.00   0.01  -0.02     0.00   0.00   0.00
    34   1    -0.03  -0.15   0.36     0.00  -0.05   0.15     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1329.6782              1331.3305              1344.7914
 Red. masses --      1.2048                 1.2003                 1.3371
 Frc consts  --      1.2550                 1.2535                 1.4247
 IR Inten    --     23.4620                35.8803                 3.8658
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.02   0.03     0.00   0.00   0.00     0.00   0.07  -0.01
     2   6    -0.02   0.00   0.00     0.00   0.00   0.00     0.03  -0.03   0.02
     3   6     0.00   0.01  -0.03     0.00   0.00   0.00    -0.06  -0.10   0.00
     4   1    -0.15   0.37   0.12     0.01  -0.03  -0.01     0.09  -0.24  -0.07
     5   1     0.13  -0.25  -0.09    -0.01   0.02   0.01     0.19  -0.15  -0.01
     6   6     0.02   0.09  -0.04     0.00  -0.01   0.00    -0.05   0.05  -0.03
     7   1     0.25   0.28   0.15    -0.02  -0.02  -0.01     0.41   0.28   0.15
     8   1    -0.30  -0.37  -0.19     0.03   0.03   0.02     0.22   0.34   0.15
     9   7    -0.02  -0.03   0.02     0.00   0.00   0.00    -0.01   0.02   0.01
    10   1     0.28   0.05   0.16    -0.02   0.00  -0.01    -0.06  -0.06  -0.08
    11   1    -0.15  -0.05  -0.09     0.02   0.01   0.01    -0.36  -0.01  -0.20
    12   1     0.23  -0.17   0.08    -0.02   0.01  -0.01     0.03  -0.18  -0.04
    13   6    -0.02   0.01   0.04     0.00   0.00   0.00     0.00   0.02   0.00
    14   1    -0.05  -0.19  -0.16     0.00   0.02   0.01     0.38  -0.07   0.12
    15   8     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.01  -0.02  -0.01     0.00   0.00   0.00     0.00  -0.01  -0.01
    17   1     0.00   0.03   0.01     0.00   0.00   0.00     0.00  -0.02   0.00
    18   6     0.00   0.00   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.03  -0.01   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.02   0.03  -0.01     0.00   0.00  -0.01
    21   1     0.02   0.01  -0.03     0.14   0.14  -0.29     0.01   0.00  -0.01
    22   1    -0.01  -0.01   0.03    -0.12  -0.14   0.37     0.01   0.01  -0.02
    23   6     0.00   0.00   0.01    -0.01   0.05   0.08     0.00   0.00   0.00
    24   1    -0.02   0.00  -0.02    -0.25  -0.01  -0.33     0.01   0.00   0.02
    25   1     0.03   0.00   0.03     0.28   0.02   0.33     0.03   0.01   0.02
    26   6     0.00   0.00   0.00     0.00  -0.04   0.03     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00  -0.03  -0.03     0.00   0.00   0.00
    28   1    -0.03   0.00   0.00    -0.26  -0.02  -0.07    -0.02   0.00   0.00
    29   1     0.03   0.00   0.00     0.33   0.03   0.07    -0.01   0.00  -0.01
    30   1    -0.01   0.01  -0.02    -0.13   0.09  -0.21     0.03   0.01  -0.01
    31   1     0.01   0.00  -0.01     0.19   0.02  -0.15     0.00   0.00  -0.01
    32   8     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.02  -0.03     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.01  -0.02   0.09     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1346.0141              1381.3401              1385.0211
 Red. masses --      1.3400                 1.4255                 1.3686
 Frc consts  --      1.4304                 1.6025                 1.5468
 IR Inten    --      0.9818                43.8916                 5.3605
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01  -0.01   0.00     0.08  -0.12  -0.02
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.04   0.01
     3   6     0.00   0.01   0.00     0.00   0.00   0.00    -0.07  -0.02   0.01
     4   1     0.00   0.01   0.00    -0.02   0.03   0.01    -0.25   0.42   0.13
     5   1    -0.01   0.01   0.00    -0.02   0.04   0.01    -0.34   0.52   0.16
     6   6     0.00  -0.01   0.00     0.00   0.00   0.00    -0.02  -0.01  -0.02
     7   1    -0.03  -0.02  -0.01     0.01   0.01   0.01     0.20   0.22   0.12
     8   1    -0.01  -0.02  -0.01    -0.01   0.00   0.00    -0.04   0.04   0.02
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    10   1     0.00   0.00   0.01    -0.02   0.00   0.00    -0.19   0.02  -0.04
    11   1     0.03   0.00   0.01     0.00   0.00   0.00     0.01   0.01   0.01
    12   1    -0.01   0.02   0.00     0.00   0.00   0.00    -0.01   0.04   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.02  -0.03
    14   1    -0.03   0.01  -0.01     0.03   0.00   0.01     0.33   0.09   0.15
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    16   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.02   0.01
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.05  -0.03
    18   6     0.05  -0.01  -0.03     0.00   0.01   0.04     0.00   0.00   0.00
    19   6    -0.02   0.02   0.07     0.07   0.04  -0.12    -0.01   0.00   0.01
    20   6    -0.03  -0.05  -0.10    -0.04  -0.04  -0.01     0.00   0.00   0.00
    21   1     0.15   0.07  -0.12    -0.25  -0.23   0.49     0.02   0.02  -0.04
    22   1     0.08   0.09  -0.28    -0.17  -0.17   0.41     0.01   0.01  -0.03
    23   6    -0.08  -0.01   0.04    -0.04   0.02  -0.01     0.00   0.00   0.00
    24   1     0.22   0.01   0.36    -0.10  -0.05  -0.04     0.00   0.00   0.00
    25   1     0.38   0.12   0.27     0.24   0.05   0.25    -0.01   0.00  -0.02
    26   6     0.00   0.01   0.03     0.00   0.05  -0.07     0.00   0.00   0.00
    27   7     0.00   0.00   0.02     0.00   0.00  -0.01     0.00   0.00   0.00
    28   1    -0.35  -0.01  -0.04     0.03   0.00   0.00    -0.01   0.00  -0.01
    29   1    -0.16   0.04  -0.10    -0.08  -0.07   0.05     0.01   0.00   0.00
    30   1     0.48   0.08  -0.06     0.41   0.04   0.21    -0.03   0.00   0.00
    31   1    -0.02   0.02  -0.15     0.05   0.00   0.03     0.01   0.00   0.00
    32   8     0.01   0.00   0.00     0.01  -0.01   0.01     0.00   0.00   0.00
    33   8     0.00   0.00  -0.02    -0.01  -0.02   0.04     0.00   0.00   0.00
    34   1     0.00   0.00  -0.02    -0.01   0.04  -0.10     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1395.3002              1399.5614              1414.0986
 Red. masses --      1.4139                 1.3526                 1.4974
 Frc consts  --      1.6219                 1.5610                 1.7642
 IR Inten    --    117.1216                37.0370                72.8431
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.02   0.02   0.02     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.06   0.02  -0.09     0.00   0.00   0.00
     3   6     0.01   0.00   0.00    -0.04  -0.03  -0.01     0.00   0.00   0.00
     4   1     0.00  -0.01   0.00     0.14  -0.13  -0.03     0.01  -0.01   0.00
     5   1     0.01  -0.02  -0.01    -0.03   0.09   0.03     0.01  -0.01   0.00
     6   6     0.00   0.00   0.00     0.01  -0.02  -0.03    -0.01   0.00   0.00
     7   1    -0.01  -0.01  -0.01     0.12   0.09   0.03     0.00  -0.01   0.00
     8   1    -0.01  -0.02  -0.01     0.15   0.16   0.09    -0.02  -0.02  -0.01
     9   7     0.00   0.00   0.00    -0.03  -0.05   0.06     0.00   0.00   0.00
    10   1    -0.01  -0.01  -0.01     0.44   0.14   0.31     0.02   0.00   0.01
    11   1     0.00   0.00   0.00     0.12  -0.12   0.00     0.02   0.00   0.01
    12   1    -0.01   0.00  -0.01     0.31   0.04   0.21    -0.01   0.00   0.00
    13   6     0.00   0.00   0.00     0.01  -0.04  -0.05     0.00   0.00   0.00
    14   1     0.01  -0.02   0.00    -0.16   0.57   0.07     0.03   0.00   0.01
    15   8     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    16   8     0.00   0.00   0.00    -0.01   0.03   0.02     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00  -0.07  -0.04     0.00   0.00   0.00
    18   6    -0.07   0.05   0.00     0.00   0.00   0.00    -0.02  -0.01  -0.01
    19   6     0.00  -0.01   0.05     0.00   0.00   0.00    -0.04  -0.04   0.04
    20   6    -0.01  -0.01  -0.02     0.00   0.00   0.00     0.10  -0.01   0.06
    21   1     0.07   0.04  -0.07     0.00   0.00   0.00     0.10   0.10  -0.27
    22   1     0.13   0.11  -0.20     0.00   0.00   0.00     0.09   0.08  -0.13
    23   6     0.00   0.03  -0.02     0.00   0.00   0.00    -0.11  -0.01   0.01
    24   1     0.13   0.02   0.12     0.01   0.00   0.01    -0.42  -0.08  -0.45
    25   1     0.06   0.05   0.03     0.00   0.00   0.00    -0.07   0.07  -0.17
    26   6     0.00   0.06  -0.09     0.00   0.00   0.00     0.00   0.05  -0.08
    27   7     0.01  -0.08  -0.03     0.00   0.00   0.00     0.02   0.02   0.00
    28   1    -0.11   0.05  -0.13     0.01   0.00   0.00     0.19  -0.01   0.03
    29   1     0.48  -0.05   0.18     0.02   0.00   0.01     0.08   0.04   0.00
    30   1    -0.18  -0.10   0.60    -0.01   0.00   0.02     0.58   0.09  -0.02
    31   1     0.36  -0.03   0.02     0.01   0.00   0.00    -0.07   0.01  -0.01
    32   8     0.01  -0.01   0.01     0.00   0.00   0.00     0.02  -0.01   0.01
    33   8    -0.01  -0.02   0.06     0.00   0.00   0.00    -0.01  -0.02   0.05
    34   1    -0.01   0.05  -0.13     0.00   0.00   0.00    -0.02   0.02  -0.06
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1422.3814              1425.8202              1428.5105
 Red. masses --      1.3639                 1.4360                 1.5339
 Frc consts  --      1.6258                 1.7200                 1.8442
 IR Inten    --     12.4934               100.8314               101.0647
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.03   0.03     0.01   0.00   0.01     0.04  -0.01   0.01
     2   6    -0.08   0.00  -0.03    -0.03   0.00  -0.01    -0.08   0.00  -0.02
     3   6     0.03   0.01   0.04    -0.01  -0.01  -0.01    -0.06  -0.06  -0.05
     4   1     0.12  -0.11  -0.02     0.02  -0.01   0.00     0.01   0.02   0.02
     5   1     0.05  -0.09  -0.02    -0.01   0.03   0.01    -0.08   0.16   0.04
     6   6    -0.11   0.02  -0.03    -0.01   0.01   0.01     0.04   0.04   0.05
     7   1     0.09  -0.02  -0.03     0.03   0.04   0.03     0.07   0.18   0.14
     8   1    -0.22  -0.19  -0.09     0.04   0.05   0.02     0.29   0.33   0.14
     9   7     0.05  -0.01  -0.02     0.01   0.00  -0.01     0.03  -0.01  -0.03
    10   1     0.26   0.02   0.07     0.09   0.01   0.02     0.22   0.01   0.04
    11   1     0.44   0.03   0.27     0.18   0.02   0.11     0.42   0.04   0.27
    12   1    -0.15   0.06  -0.08    -0.07   0.02  -0.04    -0.15   0.03  -0.09
    13   6     0.01  -0.02  -0.03    -0.01   0.02   0.02    -0.02   0.08   0.08
    14   1     0.60  -0.15   0.21     0.04  -0.12  -0.01    -0.26  -0.38  -0.20
    15   8     0.01   0.00   0.01     0.00   0.00   0.00    -0.02   0.00  -0.02
    16   8    -0.01   0.02   0.01     0.01  -0.01  -0.01     0.02  -0.06  -0.03
    17   1     0.00  -0.04  -0.02     0.00   0.01   0.01     0.01   0.07   0.05
    18   6     0.02   0.00   0.00    -0.13  -0.01  -0.01     0.03   0.00   0.00
    19   6     0.00   0.00   0.00     0.03  -0.01   0.02    -0.01   0.00   0.00
    20   6     0.00   0.00   0.00    -0.03  -0.01  -0.04     0.01   0.00   0.01
    21   1     0.00   0.00   0.00    -0.02  -0.04   0.10     0.01   0.01  -0.03
    22   1    -0.02  -0.01   0.02     0.10   0.05  -0.07    -0.02  -0.01   0.02
    23   6     0.01   0.00   0.00    -0.04  -0.01   0.01     0.01   0.01  -0.01
    24   1     0.00   0.00   0.00     0.13   0.01   0.17    -0.04  -0.01  -0.05
    25   1    -0.02  -0.01  -0.01     0.15   0.01   0.15    -0.04   0.00  -0.04
    26   6     0.00   0.00  -0.01     0.00  -0.03   0.07     0.00   0.01  -0.02
    27   7    -0.01   0.00   0.01     0.02   0.03  -0.03    -0.01  -0.01   0.01
    28   1    -0.11   0.00  -0.01     0.67   0.00   0.09    -0.18   0.00  -0.03
    29   1    -0.09  -0.01  -0.02     0.46   0.06   0.11    -0.11  -0.02  -0.03
    30   1    -0.05  -0.01   0.00     0.14   0.04  -0.16    -0.03  -0.01   0.07
    31   1     0.01   0.00  -0.02    -0.11  -0.01   0.08     0.04   0.00  -0.02
    32   8     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.01   0.02  -0.04     0.00   0.00   0.01
    34   1     0.00   0.00   0.00     0.01  -0.02   0.04     0.00   0.01  -0.02
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1479.6719              1501.7803              1531.0246
 Red. masses --      2.3520                 2.5187                 1.3082
 Frc consts  --      3.0340                 3.3468                 1.8067
 IR Inten    --    369.1009               453.8367                29.4551
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
     2   6     0.00   0.00   0.00     0.04   0.03  -0.04     0.02   0.01  -0.01
     3   6     0.00   0.00   0.00     0.02   0.03   0.02     0.01  -0.02  -0.01
     4   1     0.00   0.00   0.00     0.03  -0.01  -0.01     0.07   0.02  -0.02
     5   1     0.00   0.00   0.00    -0.02   0.05   0.03     0.03   0.00   0.05
     6   6    -0.01   0.00   0.00    -0.08  -0.11  -0.05     0.00   0.04   0.04
     7   1     0.00   0.00  -0.01    -0.03  -0.05  -0.04    -0.08   0.03   0.11
     8   1    -0.01  -0.01   0.00    -0.05  -0.05  -0.01    -0.04   0.12  -0.03
     9   7     0.00   0.00   0.00    -0.01  -0.07  -0.01     0.00  -0.03  -0.02
    10   1     0.00   0.00   0.00     0.04   0.09   0.14     0.01   0.02   0.03
    11   1     0.00   0.00   0.00    -0.21  -0.09  -0.20    -0.08  -0.04  -0.07
    12   1     0.00   0.01   0.00     0.13   0.72   0.30     0.04   0.37   0.13
    13   6     0.00   0.00   0.00    -0.02   0.25   0.12     0.00  -0.05  -0.02
    14   1     0.04   0.00   0.02     0.22   0.13   0.16     0.00  -0.21  -0.03
    15   8     0.00   0.00   0.00     0.00  -0.02  -0.01     0.00   0.01   0.00
    16   8     0.00   0.00   0.00     0.04  -0.12  -0.05    -0.01   0.02   0.01
    17   1     0.00   0.00   0.00     0.02   0.12   0.08    -0.01  -0.02  -0.01
    18   6     0.02   0.05   0.03     0.00   0.00   0.00     0.01   0.03   0.01
    19   6     0.00   0.00  -0.01     0.00   0.00   0.00    -0.01   0.00   0.00
    20   6     0.04  -0.02   0.05     0.00   0.00   0.00     0.01   0.02  -0.02
    21   1    -0.02  -0.02   0.04     0.00   0.00   0.00     0.08  -0.05   0.02
    22   1     0.00   0.01   0.00     0.00   0.00   0.00     0.07   0.09   0.04
    23   6    -0.09   0.02  -0.15     0.00   0.00   0.00     0.01  -0.05   0.06
    24   1    -0.13  -0.05  -0.16     0.00   0.00  -0.01    -0.08   0.03   0.17
    25   1    -0.07   0.05  -0.11     0.00   0.01   0.00    -0.03  -0.19   0.06
    26   6    -0.01  -0.06   0.24     0.00   0.00  -0.01     0.00   0.01  -0.06
    27   7     0.00  -0.02  -0.05     0.00   0.00   0.00    -0.01   0.01  -0.06
    28   1    -0.33   0.05  -0.12     0.00   0.00   0.00    -0.14   0.03  -0.12
    29   1     0.08  -0.10   0.11    -0.01   0.00   0.00     0.05   0.01   0.03
    30   1     0.30  -0.04   0.41    -0.01   0.00   0.02     0.03   0.02  -0.34
    31   1     0.20  -0.09   0.57     0.02   0.01  -0.03     0.08  -0.09   0.66
    32   8     0.01   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.01
    33   8     0.02   0.03  -0.11     0.00   0.00   0.00     0.00  -0.01   0.02
    34   1     0.03  -0.06   0.15     0.00   0.00  -0.01    -0.01   0.01  -0.03
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1531.7652              1549.2280              1549.4848
 Red. masses --      1.4000                 1.1058                 1.1023
 Frc consts  --      1.9354                 1.5636                 1.5593
 IR Inten    --     35.6938                 6.2327                 3.6622
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.00   0.00    -0.06  -0.03  -0.03     0.01   0.00   0.00
     2   6     0.02   0.01  -0.02    -0.01   0.01   0.02     0.00   0.00   0.00
     3   6     0.02  -0.02  -0.02     0.02  -0.01   0.00     0.00   0.00   0.00
     4   1     0.12   0.05  -0.04     0.46   0.33  -0.13    -0.07  -0.05   0.02
     5   1     0.06   0.00   0.10     0.28   0.05   0.51    -0.04  -0.01  -0.08
     6   6     0.00   0.06   0.06     0.00  -0.02  -0.02     0.00   0.00   0.00
     7   1    -0.13   0.04   0.17    -0.15   0.04   0.18     0.02  -0.01  -0.03
     8   1    -0.06   0.19  -0.05    -0.17   0.16  -0.10     0.03  -0.03   0.01
     9   7    -0.01  -0.05  -0.02     0.00   0.02   0.01     0.00   0.00   0.00
    10   1     0.02   0.03   0.03     0.08  -0.06  -0.22    -0.01   0.01   0.03
    11   1    -0.11  -0.07  -0.11     0.04  -0.22   0.02    -0.01   0.03   0.00
    12   1     0.06   0.58   0.20    -0.01  -0.18  -0.05     0.00   0.03   0.01
    13   6     0.01  -0.09  -0.04     0.00   0.03   0.01     0.00   0.00   0.00
    14   1     0.02  -0.34  -0.05    -0.01   0.12   0.02     0.00  -0.02   0.00
    15   8     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8    -0.01   0.04   0.02     0.00  -0.01   0.00     0.00   0.00   0.00
    17   1    -0.01  -0.04  -0.03     0.00   0.01   0.01     0.00   0.00   0.00
    18   6    -0.01  -0.02  -0.01     0.00   0.00   0.00    -0.01  -0.02   0.01
    19   6     0.01   0.00   0.00    -0.01   0.00  -0.01    -0.06   0.00  -0.03
    20   6    -0.01  -0.01   0.02     0.00   0.00   0.00     0.02   0.02  -0.02
    21   1    -0.06   0.04  -0.01     0.07  -0.05   0.02     0.48  -0.29   0.12
    22   1    -0.05  -0.06  -0.03     0.05   0.06   0.05     0.30   0.36   0.31
    23   6    -0.01   0.03  -0.04     0.00   0.00   0.00    -0.01   0.02  -0.03
    24   1     0.05  -0.02  -0.11    -0.04   0.00   0.03    -0.26   0.02   0.19
    25   1     0.02   0.12  -0.04    -0.01  -0.04   0.01    -0.05  -0.29   0.08
    26   6     0.00  -0.01   0.04     0.00   0.00   0.00     0.00   0.00   0.02
    27   7     0.01  -0.01   0.04     0.00   0.00   0.00     0.00  -0.01   0.02
    28   1     0.10  -0.02   0.08     0.01   0.00  -0.02     0.07  -0.02  -0.15
    29   1    -0.03   0.00  -0.03     0.00   0.02  -0.01    -0.03   0.17  -0.08
    30   1    -0.02  -0.01   0.22     0.00   0.00   0.02    -0.01  -0.01   0.13
    31   1    -0.07   0.06  -0.44     0.00   0.00  -0.03    -0.02   0.03  -0.21
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.01  -0.02     0.00   0.00   0.00     0.00   0.00  -0.01
    34   1     0.01  -0.01   0.03     0.00   0.00   0.00     0.00   0.00   0.01
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1562.6740              1563.1665              1572.5259
 Red. masses --      1.0890                 1.0898                 1.1103
 Frc consts  --      1.5668                 1.5689                 1.6177
 IR Inten    --     12.5741                20.2510                 0.3642
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.04  -0.02  -0.02
     2   6     0.00   0.00   0.00     0.01  -0.05  -0.03     0.01  -0.04  -0.03
     3   6     0.00   0.00   0.00     0.04  -0.03  -0.01    -0.05   0.03   0.01
     4   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.29   0.20  -0.09
     5   1     0.00   0.00   0.00     0.01  -0.01  -0.01     0.17   0.03   0.32
     6   6     0.00   0.00   0.00    -0.01  -0.01  -0.02     0.01   0.02   0.02
     7   1     0.00   0.00   0.00    -0.25   0.08   0.32     0.27  -0.08  -0.35
     8   1     0.00   0.00   0.00    -0.28   0.30  -0.16     0.29  -0.31   0.17
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
    10   1     0.00   0.00   0.01    -0.22   0.11   0.48    -0.16   0.07   0.33
    11   1     0.00   0.01   0.00     0.00   0.56   0.03    -0.02   0.37   0.00
    12   1     0.00   0.00   0.00     0.01  -0.14  -0.04    -0.02   0.06   0.01
    13   6     0.00   0.00   0.00     0.00   0.01   0.01     0.00  -0.01   0.00
    14   1     0.00   0.00   0.00     0.01   0.07   0.01    -0.01  -0.08  -0.02
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    18   6     0.00   0.02  -0.05     0.00   0.00   0.00     0.00   0.00  -0.01
    19   6     0.02   0.00   0.01     0.00   0.00   0.00    -0.01   0.00   0.00
    20   6     0.04   0.03  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    21   1    -0.11   0.09  -0.04     0.01   0.00   0.00     0.04  -0.03   0.01
    22   1    -0.08  -0.09  -0.09     0.00   0.00   0.00     0.03   0.03   0.03
    23   6    -0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.38   0.03   0.31     0.01   0.00  -0.01     0.04   0.00  -0.03
    25   1    -0.07  -0.45   0.13     0.00   0.01   0.00     0.01   0.05  -0.01
    26   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1    -0.06   0.03   0.50     0.00   0.00   0.00    -0.01   0.01   0.06
    29   1     0.02  -0.45   0.15     0.00   0.00   0.00     0.00  -0.06   0.02
    30   1     0.01   0.00   0.05     0.00   0.00   0.00     0.00   0.00  -0.01
    31   1     0.00   0.02  -0.11     0.00   0.00   0.00     0.00   0.00   0.01
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1572.9649              1807.4856              1840.2363
 Red. masses --      1.1054                 9.0064                 9.6811
 Frc consts  --      1.6114                17.3362                19.3162
 IR Inten    --      0.2899               828.1070               512.4305
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.01   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
     3   6     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.04  -0.03   0.01     0.00   0.01   0.00     0.00   0.00   0.00
     5   1    -0.02   0.00  -0.05     0.00   0.01   0.01     0.00   0.00   0.00
     6   6     0.00   0.00   0.00    -0.07  -0.03  -0.05     0.01   0.00   0.01
     7   1    -0.04   0.01   0.04     0.00  -0.01  -0.01     0.00   0.00   0.00
     8   1    -0.04   0.04  -0.02     0.01   0.00   0.00     0.01   0.00   0.00
     9   7     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    10   1     0.02  -0.01  -0.05     0.02   0.02   0.03     0.00   0.00   0.00
    11   1     0.00  -0.06   0.00    -0.01  -0.01  -0.01     0.00  -0.01   0.00
    12   1     0.00   0.00   0.00     0.04   0.01   0.03     0.01   0.00   0.00
    13   6     0.00   0.00   0.00     0.63  -0.15   0.25    -0.09   0.03  -0.03
    14   1     0.00   0.01   0.00     0.06   0.08   0.05    -0.04   0.00  -0.01
    15   8     0.00   0.00   0.00    -0.36   0.08  -0.15     0.05  -0.01   0.02
    16   8     0.00   0.00   0.00    -0.06   0.01  -0.03     0.01   0.00   0.00
    17   1     0.00   0.00   0.00    -0.08   0.49   0.25     0.01  -0.06  -0.03
    18   6     0.01   0.03  -0.05     0.00   0.00   0.00    -0.01   0.00   0.01
    19   6    -0.04   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.03  -0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.31  -0.19   0.07     0.01   0.00   0.00     0.00  -0.01   0.01
    22   1     0.19   0.24   0.19     0.00   0.00   0.00     0.00   0.00   0.01
    23   6     0.01  -0.01   0.02    -0.01   0.00   0.00    -0.07   0.01  -0.04
    24   1     0.27  -0.02  -0.22     0.00   0.00   0.00     0.01   0.00  -0.01
    25   1     0.05   0.33  -0.09     0.00   0.01   0.00     0.00   0.01  -0.01
    26   6     0.00   0.00  -0.01     0.09   0.00   0.00     0.71  -0.01  -0.06
    27   7     0.00   0.01  -0.01     0.01   0.00   0.00     0.01  -0.01   0.01
    28   1    -0.08   0.04   0.48     0.01   0.00   0.01    -0.01   0.00  -0.01
    29   1     0.01  -0.45   0.15     0.01  -0.01   0.00     0.03  -0.01   0.02
    30   1    -0.01   0.01  -0.08     0.01   0.00   0.00     0.04   0.00   0.05
    31   1    -0.01   0.00   0.05    -0.06  -0.01   0.00     0.06   0.00   0.02
    32   8     0.00   0.00   0.00    -0.05   0.00   0.00    -0.43   0.00   0.04
    33   8     0.00   0.00   0.00    -0.01   0.00   0.00    -0.06   0.01  -0.01
    34   1     0.00   0.00   0.01     0.00  -0.02   0.07    -0.02  -0.18   0.48
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     85                     86                     87
                      A                      A                      A
 Frequencies --   3142.8373              3143.3955              3164.4477
 Red. masses --      1.0837                 1.0834                 1.0636
 Frc consts  --      6.3069                 6.3074                 6.2749
 IR Inten    --      7.7492                 8.0506                19.7745
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.01   0.00   0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.01  -0.01   0.01     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.03   0.02  -0.07     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.01  -0.01   0.02     0.00  -0.01   0.00
     8   1     0.00   0.00   0.00     0.08   0.00  -0.17     0.01   0.00  -0.01
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.01   0.00  -0.02     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.01   0.00  -0.02     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.01    -0.37  -0.27   0.87     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.01
    20   6     0.00   0.02   0.00     0.00   0.00   0.00    -0.03  -0.05   0.03
    21   1     0.01   0.02   0.01     0.00   0.00   0.00    -0.06  -0.15  -0.10
    22   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.08   0.08   0.00
    23   6     0.01  -0.08  -0.01     0.00   0.00   0.00     0.00  -0.01   0.00
    24   1     0.01  -0.19   0.02     0.00   0.00   0.00    -0.05   0.82  -0.07
    25   1    -0.02   0.01   0.01     0.00   0.00   0.00     0.34  -0.18  -0.30
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1    -0.13   0.95   0.17     0.00  -0.01   0.00    -0.02   0.17   0.03
    31   1     0.00  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     88                     89                     90
                      A                      A                      A
 Frequencies --   3165.0328              3181.5317              3183.6593
 Red. masses --      1.0644                 1.0618                 1.0616
 Frc consts  --      6.2821                 6.3324                 6.3398
 IR Inten    --     18.5863                35.4641                32.6965
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.01   0.00     0.00   0.00   0.00    -0.05  -0.03  -0.03
     2   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.01
     3   6     0.05  -0.03  -0.04     0.00   0.00   0.00    -0.01   0.00   0.01
     4   1     0.02  -0.01   0.09     0.00   0.00   0.01     0.18  -0.06   0.65
     5   1     0.12   0.10  -0.08     0.00   0.00   0.00     0.43   0.37  -0.32
     6   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     7   1    -0.18   0.33  -0.27     0.00   0.00   0.00     0.02  -0.04   0.03
     8   1    -0.38  -0.02   0.75     0.00   0.00   0.00     0.07   0.00  -0.15
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.14   0.05
    11   1    -0.01   0.00   0.01     0.00   0.00   0.00     0.12   0.02  -0.20
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.07  -0.05   0.15     0.00   0.00   0.00     0.01   0.01  -0.02
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
    19   6     0.00   0.00   0.00    -0.06   0.00  -0.03     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.19   0.53   0.33     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.49  -0.50   0.03     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.01   0.00    -0.01   0.20  -0.02     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.04  -0.02  -0.04     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.00   0.15   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.03  -0.05  -0.12     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.03   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     91                     92                     93
                      A                      A                      A
 Frequencies --   3193.7728              3197.9538              3218.9074
 Red. masses --      1.0660                 1.0620                 1.1060
 Frc consts  --      6.4062                 6.3993                 6.7521
 IR Inten    --     20.2478                22.3749                 5.1924
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.04  -0.03  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.03  -0.01   0.11     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.18   0.16  -0.13     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.01  -0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.03   0.00  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.01   0.40  -0.13     0.00   0.01   0.00     0.00   0.00   0.00
    11   1    -0.42  -0.08   0.74    -0.01   0.00   0.02     0.00   0.00   0.00
    12   1     0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00    -0.01  -0.05   0.05     0.00   0.01   0.01
    19   6     0.00   0.00   0.00     0.01   0.01   0.01     0.01  -0.06  -0.02
    20   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.05   0.03
    21   1     0.00   0.00   0.00    -0.06  -0.16  -0.10     0.15   0.39   0.25
    22   1     0.00   0.00   0.00    -0.05   0.05   0.00    -0.31   0.30  -0.02
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    24   1     0.00   0.00   0.00     0.00  -0.06   0.00     0.01  -0.31   0.03
    25   1     0.00   0.00   0.00    -0.01   0.01   0.01     0.46  -0.23  -0.41
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00  -0.02   0.00    -0.01   0.78  -0.02     0.00  -0.03   0.00
    29   1     0.00   0.00   0.01     0.13  -0.22  -0.52     0.03  -0.05  -0.14
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.06  -0.01
    31   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     94                     95                     96
                      A                      A                      A
 Frequencies --   3222.6773              3233.3717              3236.8340
 Red. masses --      1.1053                 1.1070                 1.1064
 Frc consts  --      6.7634                 6.8187                 6.8295
 IR Inten    --      4.7086                21.3918                22.2418
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.03  -0.05     0.00   0.00   0.00     0.01   0.03  -0.06
     2   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.00  -0.02   0.01
     3   6     0.01  -0.04   0.06     0.00   0.00   0.00    -0.01   0.03  -0.05
     4   1     0.13  -0.04   0.42     0.00   0.00   0.00     0.16  -0.04   0.52
     5   1    -0.31  -0.26   0.21     0.00   0.00   0.00    -0.32  -0.27   0.22
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1    -0.28   0.49  -0.39     0.00   0.00   0.00     0.23  -0.40   0.31
     8   1     0.14   0.00  -0.27     0.00   0.00   0.00    -0.15   0.00   0.30
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.14  -0.04     0.00   0.00   0.00     0.00   0.20  -0.06
    11   1    -0.01   0.00   0.02     0.00   0.00   0.00     0.00   0.00  -0.01
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.02   0.02  -0.05     0.00   0.00   0.00    -0.02  -0.01   0.04
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00  -0.01  -0.02     0.00   0.00   0.00
    19   6     0.00   0.00   0.00    -0.02   0.06   0.02     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.03   0.05   0.03     0.00   0.00   0.00
    21   1     0.00   0.00   0.00    -0.14  -0.37  -0.24     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.37  -0.36   0.03     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.01  -0.35   0.04     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.40  -0.20  -0.35     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.00   0.08   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00    -0.05   0.08   0.21     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00  -0.05  -0.01     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     97                     98                     99
                      A                      A                      A
 Frequencies --   3259.2081              3265.2148              3574.0531
 Red. masses --      1.1100                 1.1071                 1.0751
 Frc consts  --      6.9472                 6.9543                 8.0916
 IR Inten    --     19.2442                15.6196                35.9292
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01  -0.01   0.02     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.02  -0.07   0.05     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.04   0.01  -0.14     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.12   0.10  -0.08     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00    -0.01   0.02  -0.02     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.01   0.00  -0.03     0.00   0.00   0.00
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.02  -0.06
    10   1     0.00   0.00   0.00     0.00   0.82  -0.25     0.00  -0.01   0.00
    11   1     0.00   0.00   0.00     0.23   0.03  -0.39    -0.01   0.00   0.02
    12   1     0.00   0.00   0.00    -0.01  -0.01   0.02    -0.34  -0.28   0.89
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.02
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.01  -0.07  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.07   0.16   0.10     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.13   0.12  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.04   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1    -0.03   0.01   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.59  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    29   1    -0.18   0.27   0.68     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00  -0.02  -0.01     0.00   0.00   0.00     0.00  -0.01   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    100                    101                    102
                      A                      A                      A
 Frequencies --   3580.5186              3927.0752              3939.4901
 Red. masses --      1.0754                 1.0673                 1.0671
 Frc consts  --      8.1228                 9.6982                 9.7574
 IR Inten    --     33.2802               263.3072               221.4542
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00    -0.06   0.01  -0.02     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.90  -0.14   0.40    -0.01   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.01  -0.07  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.18   0.97   0.16     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.00   0.00
    34   1     0.00   0.00   0.00     0.01   0.00   0.00     1.00  -0.03  -0.03
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  6 and mass  12.00000
 Atom     7 has atomic number  1 and mass   1.00783
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  7 and mass  14.00307
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  6 and mass  12.00000
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  8 and mass  15.99491
 Atom    16 has atomic number  8 and mass  15.99491
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  6 and mass  12.00000
 Atom    19 has atomic number  6 and mass  12.00000
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  6 and mass  12.00000
 Atom    27 has atomic number  7 and mass  14.00307
 Atom    28 has atomic number  1 and mass   1.00783
 Atom    29 has atomic number  1 and mass   1.00783
 Atom    30 has atomic number  1 and mass   1.00783
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  8 and mass  15.99491
 Atom    33 has atomic number  8 and mass  15.99491
 Atom    34 has atomic number  1 and mass   1.00783
 Atom    35 has atomic number 29 and mass  62.92960
 Atom    36 has atomic number 17 and mass  34.96885
 Molecular mass:   328.02511 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3469.783087627.631218219.71782
           X            0.99977   0.01386   0.01658
           Y           -0.01440   0.99934   0.03323
           Z           -0.01611  -0.03346   0.99931
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02496     0.01136     0.01054
 Rotational constants (GHZ):           0.52013     0.23661     0.21956
 Zero-point vibrational energy     809959.7 (Joules/Mol)
                                  193.58501 (Kcal/Mol)
 Warning -- explicit consideration of  28 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     38.78    58.92    69.64    77.15   126.62
          (Kelvin)            131.28   142.52   145.55   160.48   175.33
                              207.26   214.97   222.06   257.61   331.19
                              361.38   386.41   402.61   437.36   450.92
                              590.68   592.75   715.63   739.02   761.89
                              765.83   828.39   841.82  1000.95  1006.11
                             1043.10  1055.58  1114.19  1128.35  1194.39
                             1198.12  1309.52  1310.53  1353.60  1360.68
                             1409.37  1413.94  1497.19  1500.63  1512.23
                             1512.63  1553.09  1557.55  1645.06  1650.71
                             1696.85  1701.55  1712.54  1718.33  1795.26
                             1806.09  1833.07  1834.96  1885.17  1888.87
                             1913.11  1915.49  1934.85  1936.61  1987.44
                             1992.73  2007.52  2013.65  2034.57  2046.49
                             2051.43  2055.31  2128.92  2160.72  2202.80
                             2203.87  2228.99  2229.36  2248.34  2249.05
                             2262.51  2263.14  2600.57  2647.69  4521.84
                             4522.64  4552.93  4553.77  4577.51  4580.57
                             4595.12  4601.14  4631.28  4636.71  4652.09
                             4657.08  4689.27  4697.91  5142.26  5151.56
                             5650.18  5668.04
 
 Zero-point correction=                           0.308497 (Hartree/Particle)
 Thermal correction to Energy=                    0.327673
 Thermal correction to Enthalpy=                  0.328617
 Thermal correction to Gibbs Free Energy=         0.257911
 Sum of electronic and zero-point Energies=          -2902.005680
 Sum of electronic and thermal Energies=             -2901.986504
 Sum of electronic and thermal Enthalpies=           -2901.985560
 Sum of electronic and thermal Free Energies=        -2902.056266
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  205.618             68.030            148.812
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.259
 Rotational               0.889              2.981             33.742
 Vibrational            203.840             62.068             70.434
 Vibration     1          0.593              1.984              6.042
 Vibration     2          0.594              1.981              5.212
 Vibration     3          0.595              1.978              4.882
 Vibration     4          0.596              1.976              4.679
 Vibration     5          0.601              1.958              3.704
 Vibration     6          0.602              1.955              3.633
 Vibration     7          0.604              1.950              3.473
 Vibration     8          0.604              1.948              3.432
 Vibration     9          0.607              1.940              3.242
 Vibration    10          0.609              1.931              3.071
 Vibration    11          0.616              1.909              2.749
 Vibration    12          0.618              1.903              2.680
 Vibration    13          0.620              1.898              2.618
 Vibration    14          0.629              1.868              2.338
 Vibration    15          0.652              1.795              1.877
 Vibration    16          0.663              1.761              1.722
 Vibration    17          0.673              1.731              1.605
 Vibration    18          0.680              1.711              1.535
 Vibration    19          0.695              1.666              1.395
 Vibration    20          0.701              1.648              1.344
 Vibration    21          0.775              1.447              0.925
 Vibration    22          0.776              1.444              0.920
 Vibration    23          0.853              1.256              0.665
 Vibration    24          0.869              1.220              0.625
 Vibration    25          0.885              1.185              0.588
 Vibration    26          0.887              1.179              0.582
 Vibration    27          0.932              1.084              0.493
 Vibration    28          0.942              1.064              0.476
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.234038-118       -118.630713       -273.157312
 Total V=0       0.185318D+24         23.267917         53.576358
 Vib (Bot)       0.949118-134       -134.022680       -308.598625
 Vib (Bot)    1  0.768201D+01          0.885475          2.038881
 Vib (Bot)    2  0.505163D+01          0.703432          1.619711
 Vib (Bot)    3  0.427147D+01          0.630577          1.451957
 Vib (Bot)    4  0.385382D+01          0.585891          1.349064
 Vib (Bot)    5  0.233709D+01          0.368676          0.848908
 Vib (Bot)    6  0.225279D+01          0.352721          0.812170
 Vib (Bot)    7  0.207225D+01          0.316443          0.728637
 Vib (Bot)    8  0.202830D+01          0.307133          0.707200
 Vib (Bot)    9  0.183560D+01          0.263778          0.607371
 Vib (Bot)   10  0.167627D+01          0.224343          0.516570
 Vib (Bot)   11  0.140998D+01          0.149212          0.343574
 Vib (Bot)   12  0.135735D+01          0.132692          0.305534
 Vib (Bot)   13  0.131210D+01          0.117968          0.271632
 Vib (Bot)   14  0.112212D+01          0.050041          0.115224
 Vib (Bot)   15  0.855566D+00         -0.067747         -0.155992
 Vib (Bot)   16  0.776624D+00         -0.109789         -0.252799
 Vib (Bot)   17  0.720125D+00         -0.142592         -0.328331
 Vib (Bot)   18  0.687133D+00         -0.162959         -0.375227
 Vib (Bot)   19  0.624217D+00         -0.204664         -0.471257
 Vib (Bot)   20  0.602146D+00         -0.220298         -0.507255
 Vib (Bot)   21  0.430772D+00         -0.365752         -0.842175
 Vib (Bot)   22  0.428803D+00         -0.367742         -0.846758
 Vib (Bot)   23  0.331199D+00         -0.479910         -1.105035
 Vib (Bot)   24  0.316078D+00         -0.500206         -1.151767
 Vib (Bot)   25  0.302141D+00         -0.519790         -1.196861
 Vib (Bot)   26  0.299820D+00         -0.523139         -1.204572
 Vib (Bot)   27  0.265787D+00         -0.575466         -1.325058
 Vib (Bot)   28  0.259110D+00         -0.586516         -1.350503
 Vib (V=0)       0.751536D+08          7.875950         18.135045
 Vib (V=0)    1  0.819826D+01          0.913722          2.103923
 Vib (V=0)    2  0.557632D+01          0.746347          1.718528
 Vib (V=0)    3  0.480063D+01          0.681298          1.568747
 Vib (V=0)    4  0.438612D+01          0.642080          1.478444
 Vib (V=0)    5  0.288998D+01          0.460895          1.061250
 Vib (V=0)    6  0.280761D+01          0.448337          1.032334
 Vib (V=0)    7  0.263172D+01          0.420240          0.967638
 Vib (V=0)    8  0.258902D+01          0.413136          0.951281
 Vib (V=0)    9  0.240248D+01          0.380659          0.876501
 Vib (V=0)   10  0.224925D+01          0.352038          0.810597
 Vib (V=0)   11  0.199601D+01          0.300162          0.691149
 Vib (V=0)   12  0.194651D+01          0.289257          0.666039
 Vib (V=0)   13  0.190414D+01          0.279700          0.644032
 Vib (V=0)   14  0.172848D+01          0.237664          0.547242
 Vib (V=0)   15  0.149096D+01          0.173465          0.399417
 Vib (V=0)   16  0.142366D+01          0.153406          0.353230
 Vib (V=0)   17  0.137669D+01          0.138835          0.319680
 Vib (V=0)   18  0.134980D+01          0.130268          0.299953
 Vib (V=0)   19  0.129978D+01          0.113870          0.262195
 Vib (V=0)   20  0.128267D+01          0.108117          0.248948
 Vib (V=0)   21  0.115997D+01          0.064448          0.148397
 Vib (V=0)   22  0.115869D+01          0.063967          0.147290
 Vib (V=0)   23  0.109974D+01          0.041292          0.095078
 Vib (V=0)   24  0.109153D+01          0.038035          0.087578
 Vib (V=0)   25  0.108420D+01          0.035109          0.080842
 Vib (V=0)   26  0.108300D+01          0.034630          0.079738
 Vib (V=0)   27  0.106625D+01          0.027860          0.064151
 Vib (V=0)   28  0.106315D+01          0.026595          0.061236
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.233516D+09          8.368316         19.268759
 Rotational      0.527984D+07          6.722621         15.479407
 
                        Proline_RS_Trans_Neu_CuCl.xyz Readded CPHF=(Grid=Fine) an
 d CalcAll after complete opt
                                                             IR Spectrum
 
     33         3333333333333333                 111111111111111111111111111111111111111111                                          
     99         5522222211111111                 88555555555444444333333333222211111100000099999988777766555554443322221111111       
     32         8765332199886644                 407766443308222109884433117754998744875544884411338732998733191110865375442109985442
     97         1459733984425433                 073333992120962405516510305458403973391131306110304445965620472134091094942219184817
 
     XX         XXXXXXXXXXXXXXXX                 XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     XX                                          XX        XXXX X X         XXXXX   X     X              X XX X                      
     XX                                          XX        XX     X          XX X         X                 X                        
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 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000003152   -0.000004117    0.000009918
      2        6           0.000003835   -0.000002277    0.000008535
      3        6          -0.000000144   -0.000005395    0.000006849
      4        1           0.000004969   -0.000002394    0.000010324
      5        1           0.000003070   -0.000006225    0.000012599
      6        6          -0.000000661   -0.000003519    0.000003635
      7        1          -0.000000138   -0.000004779    0.000006052
      8        1          -0.000001956   -0.000008110    0.000007787
      9        7           0.000000754   -0.000003379    0.000005497
     10        1           0.000004752   -0.000002907    0.000010677
     11        1           0.000005494    0.000000457    0.000007355
     12        1          -0.000000536   -0.000005750    0.000006757
     13        6          -0.000003900   -0.000004724    0.000000534
     14        1           0.000000679   -0.000000928    0.000002199
     15        8          -0.000004337   -0.000004038   -0.000000942
     16        8          -0.000006180   -0.000006292   -0.000000691
     17        1          -0.000005618   -0.000006733    0.000000703
     18        6          -0.000002746    0.000000569   -0.000004727
     19        6          -0.000002482    0.000003653   -0.000008370
     20        6          -0.000000282    0.000006277   -0.000008632
     21        1          -0.000004790    0.000002964   -0.000010803
     22        1          -0.000001504    0.000004650   -0.000008260
     23        6           0.000001076    0.000004809   -0.000004727
     24        1          -0.000001640    0.000006424   -0.000010772
     25        1           0.000001542    0.000008792   -0.000009277
     26        6           0.000002414    0.000005752   -0.000004064
     27        7          -0.000001532    0.000001132   -0.000003641
     28        1          -0.000001254    0.000000493   -0.000002459
     29        1          -0.000005146   -0.000001835   -0.000005038
     30        1           0.000002996    0.000005409   -0.000002743
     31        1          -0.000003240    0.000000512   -0.000005352
     32        8           0.000002104    0.000003694   -0.000001783
     33        8           0.000003989    0.000008874   -0.000005840
     34        1           0.000004066    0.000010296   -0.000007594
     35       29          -0.000000034   -0.000001181    0.000001401
     36       17           0.000003226   -0.000000174    0.000004895
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000012599 RMS     0.000005160
 Red2BG is reusing G-inverse.
 Leave Link  716 at Thu Feb 24 21:32:09 2022, MaxMem=  1073741824 cpu:         0.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
 1\1\GINC-COMP-BC-0290\Freq\UBHandHLYP\6-31++G(d,p)\C10H18Cl1Cu1N2O4(1+
 ,2)\JDB488\24-Feb-2022\0\\#P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFin
 e) CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Proline_RS_Tr
 ans_Neu_CuCl.xyz Readded CPHF=(Grid=Fine) and CalcAll after complete o
 pt\\1,2\C,-4.1237370533,-0.8659887741,0.9572649465\C,-2.7095361108,-1.
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 I am not a vegetarian because I love animals;
 I am a vegetarian because I hate plants.
                               -- A. Whitney Brown
 Job cpu time:       1 days  7 hours 34 minutes 42.1 seconds.
 File lengths (MBytes):  RWF=   1860 Int=      0 D2E=      0 Chk=     34 Scr=      1
 Normal termination of Gaussian 09 at Thu Feb 24 21:32:09 2022.
